N-benzyl-N,1-dimethyl-5-{[2-(pyridin-4-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 665842
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccncc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1ccncc1)CC2)C)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-28(17-19-6-4-3-5-7-19)24(30)23-21-16-20(8-9-22(21)29(2)27-23)26-15-12-18-10-13-25-14-11-18/h3-7,10-11,13-14,20,26H,8-9,12,15-17H2,1-2H3
• InChIKey: STFCOUYUAPBDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-4-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-4-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[2-(4-pyridinyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.658473
• LogD (pH = 7.4): 0.47374612
• Log P: 2.7602115
• 摩尔折射率: 130.8998 cm^3
• 极化性: 45.322884 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -4.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7