methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate

• ChemBase ID: 366888
• Molecular Formular: C24H34N6O3
• Molecular Mass: 454.56516
• Monoisotopic Mass: 454.26923898
• SMILES: n12c(nnc1CCNC(=O)C1CN(CCC1)C)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)C1CCCN(C1)C
• InChI: InChI=1S/C24H34N6O3/c1-28-12-3-4-20(17-28)23(31)25-11-9-21-26-27-22-10-13-29(14-15-30(21)22)16-18-5-7-19(8-6-18)24(32)33-2/h5-8,20H,3-4,9-17H2,1-2H3,(H,25,31)
• InChIKey: DSPHGQPBJWJYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(3-{2-[(1-methylpiperidin-3-yl)formamido]ethyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]benzoate
• Synonyms: methyl 4-{[3-(2-{[(1-methyl-3-piperidinyl)carbonyl]amino}ethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497993
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.935637
• LogD (pH = 7.4): -1.6705213
• Log P: 0.8233288
• Molar Refractivity: 128.8796 cm^3
• Polarizability: 48.71347 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.11
• LOG S: -2.99
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 7