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

• ChemBase编号: 778137
• 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)NCCc1cnccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCCc1cccnc1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C24H29N5O/c1-28(17-19-7-4-3-5-8-19)24(30)23-21-15-20(10-11-22(21)29(2)27-23)26-14-12-18-9-6-13-25-16-18/h3-9,13,16,20,26H,10-12,14-15,17H2,1-2H3
• InChIKey: ICWPBRCONOAZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[2-(pyridin-3-yl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[2-(3-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): -0.4412744
• LogD (pH = 7.4): 0.5096395
• Log P: 2.7602115
• 摩尔折射率: 130.8998 cm^3
• 极化性: 45.324265 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: -4.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7