N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 453583
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N7O/c1-13-21-19(24-23-13)14-3-5-15(6-4-14)22-18(27)8-7-16-11-17-12-20-9-2-10-26(17)25-16/h3-6,11,20H,2,7-10,12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: UQMDHJMCRCATPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.582205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6699898
• LogD (pH = 7.4): -1.0473444
• Log P: 0.119956195
• 摩尔折射率: 127.4587 cm^3
• 极化性: 39.49613 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.41
• LOG S: -2.82
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5