methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 674254
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n12c(nnc1CCN(Cc1c(n[nH]c1)C(=O)OC)CC2)Cc1cnccc1
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C18H21N7O2/c1-27-18(26)17-14(11-20-23-17)12-24-6-4-15-21-22-16(25(15)8-7-24)9-13-3-2-5-19-10-13/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,20,23)
• InChIKey: REXXWPABGUAQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[3-(3-pyridinylmethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970691
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0847679
• LogD (pH = 7.4): 0.09323518
• Log P: 0.15576774
• Molar Refractivity: 101.6848 cm^3
• Polarizability: 37.44436 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.77
• LOG S: -0.22
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 6