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

• ChemBase编号: 642972
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C27H33N5O/c1-28-27(33)25-23-19-22(13-14-24(23)30(2)29-25)31-15-17-32(18-16-31)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22,26H,13-19H2,1-2H3,(H,28,33)
• InChIKey: PPEPJILKUYGTQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0525874
• LogD (pH = 7.4): 2.8257635
• Log P: 3.7554812
• 摩尔折射率: 144.42 cm^3
• 极化性: 50.787514 Å^3
• 极化表面积: 53.4 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: 3.79
• LOG S: -4.93
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5