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

• ChemBase编号: 714833
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cccc2c1cc[nH]2)C
• InChI: InChI=1S/C17H20N4O/c1-3-9-21-11-15(12(2)20-21)17(22)19-10-13-5-4-6-16-14(13)7-8-18-16/h4-8,11,18H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: ZYJXXJHMYOGMSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429413
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3092225
• LogD (pH = 7.4): 2.3093557
• Log P: 2.309358
• 摩尔折射率: 98.4997 cm^3
• 极化性: 33.82126 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: 2.76
• LOG S: -3.72
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5