2-(3-cyano-2-methyl-1H-indol-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 649150
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)NCc1cn(nc1)CC
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C18H19N5O/c1-3-22-11-14(10-21-22)9-20-18(24)12-23-13(2)16(8-19)15-6-4-5-7-17(15)23/h4-7,10-11H,3,9,12H2,1-2H3,(H,20,24)
• InChIKey: QVBLMFVXLIOFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(3-cyano-2-methylindol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(3-cyano-2-methyl-1H-indol-1-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.271929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7551237
• LogD (pH = 7.4): 1.7551982
• Log P: 1.7551993
• 摩尔折射率: 103.9806 cm^3
• 极化性: 35.86493 Å^3
• 极化表面积: 75.64 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.04
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 5