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

• ChemBase编号: 331545
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1ncccc1C)C1CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-3-5-14-19-13(10-22-14)17(21)20-16(12-7-8-12)15-11(2)6-4-9-18-15/h4,6,9-10,12,16H,3,5,7-8H2,1-2H3,(H,20,21)
• InChIKey: CZOWXVPZQJUXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.408226
• LogD (pH = 7.4): 3.4539838
• Log P: 3.454602
• 摩尔折射率: 87.2001 cm^3
• 极化性: 33.495586 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.4
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6