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

• ChemBase编号: 661097
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1cc(OC)ccc1)C(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C25H30N4O2/c1-28(2)25(30)24-22-15-20(26-16-19-10-7-11-21(14-19)31-3)12-13-23(22)29(27-24)17-18-8-5-4-6-9-18/h4-11,14,20,26H,12-13,15-17H2,1-3H3
• InChIKey: HNCPTFGJDDGIPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{[(3-methoxyphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-benzyl-5-{[(3-methoxyphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-benzyl-5-[(3-methoxybenzyl)amino]-N,N-dimethyl-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): 0.39684394
• LogD (pH = 7.4): 1.6510448
• Log P: 3.5315516
• 摩尔折射率: 134.7649 cm^3
• 极化性: 46.97399 Å^3
• 极化表面积: 59.39 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: 2.16
• LOG S: -5.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6