1-ethyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 687149
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1c(C)[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C21H28N4O/c1-5-25-20(13-16(24-25)12-14(2)3)21(26)22-11-10-17-15(4)23-19-9-7-6-8-18(17)19/h6-9,13-14,23H,5,10-12H2,1-4H3,(H,22,26)
• InChIKey: NUQUAGPJYKHSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.415767
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6271005
• LogD (pH = 7.4): 3.6271818
• Log P: 3.6271827
• 摩尔折射率: 117.5344 cm^3
• 极化性: 41.122517 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.68
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7