3-methoxy-N-[1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide

• ChemBase ID: 506238
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)C(C)C)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-16(2)19-7-5-18(6-8-19)15-26-11-9-20-24-25-22(27(20)13-12-26)17(3)23-21(28)10-14-29-4/h5-8,16-17H,9-15H2,1-4H3,(H,23,28)
• InChIKey: AQYNBCMJRNQFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[1-(7-{[4-(propan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]propanamide
• IUPAC Traditional name: N-(1-{7-[(4-isopropylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-3-methoxypropanamide
• Synonyms: N-{1-[7-(4-isopropylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.043039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65086854
• LogD (pH = 7.4): 1.1135426
• Log P: 1.8169703
• Molar Refractivity: 116.4201 cm^3
• Polarizability: 44.096043 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.31
• LOG S: -3.7
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6