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

• ChemBase编号: 496599
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)n1cncn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N7O/c1-15(16-3-6-18(7-4-16)27-14-22-13-23-27)24-20(28)8-5-17-11-19-12-21-9-2-10-26(19)25-17/h3-4,6-7,11,13-15,21H,2,5,8-10,12H2,1H3,(H,24,28)
• InChIKey: ATBCMUKKFOUYJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.136502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.21473
• LogD (pH = 7.4): -0.59320736
• Log P: 0.681204
• 摩尔折射率: 119.7542 cm^3
• 极化性: 41.414326 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6