N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-indole-5-carboxamide

• ChemBase编号: 508565
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(NC(=O)c2cc3c([nH]cc3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H18N4O/c1-9(15-10(2)19-20-11(15)3)18-16(21)13-4-5-14-12(8-13)6-7-17-14/h4-9,17H,1-3H3,(H,18,21)(H,19,20)
• InChIKey: DOHPMEFDEWINIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-indole-5-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.659733
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.9197707
• LogD (pH = 7.4): 1.9224534
• Log P: 1.9224877
• 摩尔折射率: 83.5796 cm^3
• 极化性: 31.973167 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.17
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 3