1-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 505498
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N7O/c25-17(16-12-24(22-20-16)14-5-2-1-3-6-14)19-10-13-9-15-11-18-7-4-8-23(15)21-13/h1-3,5-6,9,12,18H,4,7-8,10-11H2,(H,19,25)
• InChIKey: KNMKNYVTNFRMPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1465847
• LogD (pH = 7.4): -0.5180953
• Log P: 0.738945
• 摩尔折射率: 105.3955 cm^3
• 极化性: 35.697964 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: 0.01
• LOG S: -2.98
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4