1-ethyl-N-[1-(1H-indol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 615356
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(C(=O)NC(c2cc3c([nH]cc3)cc2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)NC(c1ccc2c(c1)cc[nH]2)C)C
• InChI: InChI=1S/C17H20N4O/c1-4-21-10-15(12(3)20-21)17(22)19-11(2)13-5-6-16-14(9-13)7-8-18-16/h5-11,18H,4H2,1-3H3,(H,19,22)
• InChIKey: DWJKAYNNBFRMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(1H-indol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[1-(1H-indol-5-yl)ethyl]-3-methylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[1-(1H-indol-5-yl)ethyl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.564221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2032743
• LogD (pH = 7.4): 2.2034085
• Log P: 2.2034104
• 摩尔折射率: 98.3945 cm^3
• 极化性: 33.820038 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.56
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4