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

• ChemBase编号: 428211
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1cc(c(cc1)OC)OC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc(CCNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccccc2)C)ccc1OC
• InChI: InChI=1S/C27H34N4O3/c1-30(18-20-8-6-5-7-9-20)27(32)26-22-17-21(11-12-23(22)31(2)29-26)28-15-14-19-10-13-24(33-3)25(16-19)34-4/h5-10,13,16,21,28H,11-12,14-15,17-18H2,1-4H3
• InChIKey: LXFLYKWVNUBUOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-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): 0.45608935
• LogD (pH = 7.4): 1.3100364
• Log P: 3.6625414
• 摩尔折射率: 145.9831 cm^3
• 极化性: 51.256657 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.34
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7