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

• ChemBase编号: 501188
• 分子式: C28H35N5O
• 平均质量: 457.6104
• 单一同位素质量: 457.28416077
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(c2ccccc2)c2ccccc2)CC1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C28H35N5O/c1-3-33-25-15-14-23(20-24(25)26(30-33)28(34)29-2)31-16-18-32(19-17-31)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,23,27H,3,14-20H2,1-2H3,(H,29,34)
• InChIKey: BVJMSOHMCLTULT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4099288
• LogD (pH = 7.4): 3.1831284
• Log P: 4.1122894
• 摩尔折射率: 149.1686 cm^3
• 极化性: 52.631733 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 4.32
• LOG S: -5.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5