N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 610399
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)c1cccs1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H16N4OS2/c1-20(8-11-7-12(19-18-11)10-4-5-10)16(21)13-9-23-15(17-13)14-3-2-6-22-14/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,19)
• InChIKey: GKGONAJFMMBUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.851138
• LogD (pH = 7.4): 2.8512576
• Log P: 2.8512592
• 摩尔折射率: 101.8786 cm^3
• 极化性: 34.739574 Å^3
• 极化表面积: 61.88 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: 1.99
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5