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

• ChemBase编号: 431292
• 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)NCCc1cc(c(cc1)OC)OC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COc1cc(CCNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)ccc1OC
• InChI: InChI=1S/C25H32N4O4/c1-28(16-19-6-5-13-33-19)25(30)24-20-15-18(8-9-21(20)29(2)27-24)26-12-11-17-7-10-22(31-3)23(14-17)32-4/h5-7,10,13-14,18,26H,8-9,11-12,15-16H2,1-4H3
• InChIKey: ZEMTUYJVOFNVDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,4-dimethoxyphenyl)ethyl]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]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-{[2-(3,4-dimethoxyphenyl)ethyl]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: 1
• LogD (pH = 5.5): -0.4836627
• LogD (pH = 7.4): 0.37029764
• Log P: 2.722788
• 摩尔折射率: 138.374 cm^3
• 极化性: 48.138218 Å^3
• 极化表面积: 81.76 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: 1
• Log P: 1.61
• LOG S: -4.6
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 7