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

• ChemBase编号: 637997
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1ccccc1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-25(15-17-8-5-4-6-9-17)18-11-12-21-20(14-18)22(24-27(21)3)23(28)26(2)16-19-10-7-13-29-19/h4-10,13,18H,11-12,14-16H2,1-3H3
• InChIKey: LOOYWUDAMXDZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[benzyl(methyl)amino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[benzyl(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: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16590711
• LogD (pH = 7.4): 1.3090626
• Log P: 3.1325173
• 摩尔折射率: 125.9873 cm^3
• 极化性: 43.159058 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.78
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6