N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 393333
• 分子式: C18H17N3OS2
• 平均质量: 355.47708
• 单一同位素质量: 355.08130418
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H17N3OS2/c1-11-6-7-19-13(9-11)16(12-4-5-12)21-17(22)14-10-24-18(20-14)15-3-2-8-23-15/h2-3,6-10,12,16H,4-5H2,1H3,(H,21,22)
• InChIKey: SPYSLUGJQNCDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[cyclopropyl(4-methyl-2-pyridinyl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9124923
• LogD (pH = 7.4): 3.9873016
• Log P: 3.988351
• 摩尔折射率: 105.523 cm^3
• 极化性: 37.00559 Å^3
• 极化表面积: 54.88 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: 3.25
• LOG S: -3.27
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5