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

• ChemBase编号: 511292
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1cc(c(cc1)OC)OC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C25H32N4O4/c1-27(15-17-8-11-22(31-4)23(13-17)32-5)18-9-10-21-20(14-18)24(26-29(21)3)25(30)28(2)16-19-7-6-12-33-19/h6-8,11-13,18H,9-10,14-16H2,1-5H3
• InChIKey: HERUSQPUMZQDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3,4-dimethoxyphenyl)methyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3,4-dimethoxybenzyl)(methyl)amino]-N-(2-furylmethyl)-N,1-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: 0
• LogD (pH = 5.5): -0.31417412
• LogD (pH = 7.4): 1.3343097
• Log P: 2.817175
• 摩尔折射率: 138.9137 cm^3
• 极化性: 48.211372 Å^3
• 极化表面积: 72.97 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: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.45
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6