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

• ChemBase编号: 584653
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H18N4OS2/c1-9(2)16-19-10(3)14(23-16)15(21)17-7-11-8-18-20-13(11)12-5-4-6-22-12/h4-6,8-9H,7H2,1-3H3,(H,17,21)(H,18,20)
• InChIKey: VUMJVHOGQORPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.497278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1755507
• LogD (pH = 7.4): 3.1756308
• Log P: 3.1756322
• 摩尔折射率: 93.2133 cm^3
• 极化性: 36.02513 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.0
• LOG S: -4.28
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5