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

• ChemBase编号: 837673
• 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)NCc1nc(ccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H29N5O/c1-17-8-7-11-20(26-17)15-25-19-12-13-22-21(14-19)23(27-29(22)3)24(30)28(2)16-18-9-5-4-6-10-18/h4-11,19,25H,12-16H2,1-3H3
• InChIKey: BNJSKUTXYIHCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[(6-methylpyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[(6-methyl-2-pyridinyl)methyl]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): 0.02715969
• LogD (pH = 7.4): 1.7466444
• Log P: 2.6843925
• 摩尔折射率: 130.2141 cm^3
• 极化性: 45.322525 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.24
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6