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

• ChemBase编号: 826004
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CCn1cc(c(n1)C(=O)N(CCn1ccc2c1cccc2)C)Cl
• InChI: InChI=1S/C17H19ClN4O/c1-3-22-12-14(18)16(19-22)17(23)20(2)10-11-21-9-8-13-6-4-5-7-15(13)21/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: WCFUIUBLYNCRJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-[2-(indol-1-yl)ethyl]-N-methylpyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.16996
• LogD (pH = 7.4): 3.1699603
• Log P: 3.1699603
• 摩尔折射率: 103.0868 cm^3
• 极化性: 35.806465 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5