N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(pyridin-2-yl)-3-(pyridin-4-yl)propanamide

• ChemBase编号: 560004
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)CC(c1ncccc1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)CC(c1ccccn1)c1ccncc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H27N5O/c1-28(16-22-18-7-3-2-4-9-21(18)26-27-22)23(29)15-19(17-10-13-24-14-11-17)20-8-5-6-12-25-20/h5-6,8,10-14,19H,2-4,7,9,15-16H2,1H3,(H,26,27)
• InChIKey: XJMDODXSSHUROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(pyridin-2-yl)-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(pyridin-2-yl)-3-(pyridin-4-yl)propanamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-pyridin-2-yl-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.4213085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4537742
• LogD (pH = 7.4): 2.5805018
• Log P: 2.582379
• 摩尔折射率: 113.4066 cm^3
• 极化性: 43.25743 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6