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

• ChemBase编号: 818856
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(c(OC)ccc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1cccc(c1OC)OC)CC2)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-24-16-10-9-14(11-15(16)18(23-24)20(25)21-2)22-12-13-7-6-8-17(26-3)19(13)27-4/h6-8,14,22H,5,9-12H2,1-4H3,(H,21,25)
• InChIKey: YKYXJMLHLSCKNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187351
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1638615
• LogD (pH = 7.4): 0.41681394
• Log P: 1.782539
• 摩尔折射率: 116.4674 cm^3
• 极化性: 39.90963 Å^3
• 极化表面积: 77.41 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.63
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4