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

• ChemBase编号: 509091
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCCc1ccc(cc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C26H32N4O2/c1-29(2)26(31)25-23-17-21(27-16-15-19-9-12-22(32-3)13-10-19)11-14-24(23)30(28-25)18-20-7-5-4-6-8-20/h4-10,12-13,21,27H,11,14-18H2,1-3H3
• InChIKey: FEZPRYOONSKCOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6111675
• LogD (pH = 7.4): 1.4381899
• Log P: 3.8202128
• 摩尔折射率: 139.5199 cm^3
• 极化性: 48.741653 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7