5-{1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 635294
• 分子式: C21H20N4O2S
• 平均质量: 392.4741
• 单一同位素质量: 392.1306969
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H20N4O2S/c1-13-15(11-22)14-5-2-3-6-16(14)25(13)12-20(26)24-10-4-7-17(24)18-8-9-19(28-18)21(23)27/h2-3,5-6,8-9,17H,4,7,10,12H2,1H3,(H2,23,27)
• InChIKey: LVZGGUSTWHAMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(3-cyano-2-methylindol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.555733
• LogD (pH = 7.4): 2.5557332
• Log P: 2.555733
• 摩尔折射率: 108.1889 cm^3
• 极化性: 41.753124 Å^3
• 极化表面积: 92.12 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.36
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 4