N-(1-cyanocyclopentyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 559888
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC1(C#N)CCCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NC1(CCCC1)C#N)C
• InChI: InChI=1S/C14H19N3OS/c1-9(2)13-16-10(3)11(19-13)12(18)17-14(8-15)6-4-5-7-14/h9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: YVZNYYUEXZUAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyanocyclopentyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1-cyanocyclopentyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(1-cyanocyclopentyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.455477
• LogD (pH = 7.4): 2.4555316
• Log P: 2.4555326
• 摩尔折射率: 74.7761 cm^3
• 极化性: 28.356316 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.45
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3