N-(1H-indol-3-yl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 541712
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)Nc2c3c([nH]c2)cccc3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N4O/c1-3-8-20-11(2)13(9-18-20)16(21)19-15-10-17-14-7-5-4-6-12(14)15/h4-7,9-10,17H,3,8H2,1-2H3,(H,19,21)
• InChIKey: ABLYRIMPSHEPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-1H-indol-3-yl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.252591
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6706028
• LogD (pH = 7.4): 2.6706438
• Log P: 2.6706443
• 摩尔折射率: 96.0037 cm^3
• 极化性: 32.171783 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: 2.31
• LOG S: -3.23
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4