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

• ChemBase编号: 706597
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1c(CNC2CCc3c(C2)c(nn3Cc2ccccc2)C(=O)N(C)C)cccc1OC
• InChI: InChI=1S/C26H32N4O3/c1-29(2)26(31)24-21-15-20(27-16-19-11-8-12-23(32-3)25(19)33-4)13-14-22(21)30(28-24)17-18-9-6-5-7-10-18/h5-12,20,27H,13-17H2,1-4H3
• InChIKey: RHSXQABXPMGPHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42891252
• LogD (pH = 7.4): 2.010893
• Log P: 3.3738804
• 摩尔折射率: 141.2281 cm^3
• 极化性: 49.49082 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.83
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6