N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 628466
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H24N4O/c1-11-6-7-17-16(10-11)12(2)18(20-17)19(24)23(5)9-8-15-13(3)21-22-14(15)4/h6-7,10,20H,8-9H2,1-5H3,(H,21,22)
• InChIKey: CHUQFCCPDXDLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,3,5-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738109
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9617012
• LogD (pH = 7.4): 2.965051
• Log P: 2.9650939
• 摩尔折射率: 98.7724 cm^3
• 极化性: 37.357437 Å^3
• 极化表面积: 64.78 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: 2.12
• LOG S: -3.38
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4