4-methyl-2-(propan-2-yl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 580058
• 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)NCCn1cccc1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCCn1cccc1)C
• InChI: InChI=1S/C14H19N3OS/c1-10(2)14-16-11(3)12(19-14)13(18)15-6-9-17-7-4-5-8-17/h4-5,7-8,10H,6,9H2,1-3H3,(H,15,18)
• InChIKey: CWJUKOYZRCFILN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.851157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4419746
• LogD (pH = 7.4): 2.4420316
• Log P: 2.4420323
• 摩尔折射率: 77.0037 cm^3
• 极化性: 29.153309 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.23
• LOG S: -3.13
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5