2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 353685
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(nc(c(c1C)CC(=O)NCc1n2c(nn1)CCCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C21H26N6O/c1-15-18(16(2)27(25-15)17-9-5-3-6-10-17)13-21(28)22-14-20-24-23-19-11-7-4-8-12-26(19)20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3,(H,22,28)
• InChIKey: BIHNXYRXHDNBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.35186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6247917
• LogD (pH = 7.4): 1.6260599
• Log P: 1.6260766
• 摩尔折射率: 110.7327 cm^3
• 极化性: 41.506603 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.95
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5