N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 764862
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(13-2-4-15(5-3-13)23-11-20-21-12-23)19-9-14-8-16-10-18-6-1-7-24(16)22-14/h2-5,8,11-12,18H,1,6-7,9-10H2,(H,19,25)
• InChIKey: JTKJAWLSGYVDJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.434832
• LogD (pH = 7.4): -1.8061985
• Log P: -0.5491352
• 摩尔折射率: 117.2134 cm^3
• 极化性: 35.693573 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.57
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4