3-{[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 362931
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-24-18-8-3-2-7-17(18)19(23-24)21(27)25-10-9-15(13-25)11-14-5-4-6-16(12-14)20(22)26/h4-6,12,15H,2-3,7-11,13H2,1H3,(H2,22,26)
• InChIKey: RVPZGDTYGLWGOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-{[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-({1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 116.7619 cm^3
• 极化性: 39.13359 Å^3
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.491277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5010762
• LogD (pH = 7.4): 2.5010798
• Log P: 2.5010798

Provided by Chembridge

• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.61