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

• ChemBase编号: 667096
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O/c1-12(2)16-10-17(22(3)21-16)18(23)19-9-8-13-11-20-15-7-5-4-6-14(13)15/h4-7,10-12,20H,8-9H2,1-3H3,(H,19,23)
• InChIKey: HYZKKACZQXLTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8821352
• LogD (pH = 7.4): 2.882211
• Log P: 2.882212
• 摩尔折射率: 103.061 cm^3
• 极化性: 35.668606 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.08
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5