N-benzyl-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 474105
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)Cc1ccccc1
• InChI: InChI=1S/C27H33N5O2/c1-29(19-20-8-4-3-5-9-20)27(34)26-22-18-21(12-13-23(22)30(2)28-26)31-14-16-32(17-15-31)24-10-6-7-11-25(24)33/h3-11,21,33H,12-19H2,1-2H3
• InChIKey: ITYZAIGVBVVRCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-[4-(2-hydroxyphenyl)-1-piperazinyl]-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1992235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8125814
• LogD (pH = 7.4): 3.4400566
• Log P: 3.7824721
• 摩尔折射率: 147.5133 cm^3
• 极化性: 50.998272 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.38
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5