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

• ChemBase编号: 341465
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(CCc1cc(c(cc1)OC)OC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cc(CCN(C2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)C)ccc1OC
• InChI: InChI=1S/C26H34N4O4/c1-28(13-12-18-8-11-23(32-4)24(15-18)33-5)19-9-10-22-21(16-19)25(27-30(22)3)26(31)29(2)17-20-7-6-14-34-20/h6-8,11,14-15,19H,9-10,12-13,16-17H2,1-5H3
• InChIKey: YPVXTIQVWNUPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[[2-(3,4-dimethoxyphenyl)ethyl](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): -0.24389231
• LogD (pH = 7.4): 1.1341366
• Log P: 3.1058362
• 摩尔折射率: 143.6687 cm^3
• 极化性: 49.97602 Å^3
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.96
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 7