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

• ChemBase编号: 430654
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1ncccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)CCc1ccccn1
• InChI: InChI=1S/C25H31N5O/c1-28(16-14-20-11-7-8-15-26-20)21-12-13-23-22(17-21)24(27-30(23)3)25(31)29(2)18-19-9-5-4-6-10-19/h4-11,15,21H,12-14,16-18H2,1-3H3
• InChIKey: ZUZDVLKVHTXGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.167973 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.034959253
• LogD (pH = 7.4): 1.5655884
• Log P: 3.1730828
• 摩尔折射率: 135.6167 cm^3

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.53