3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-methyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}propanamide

• ChemBase编号: 485665
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: n1c(scc1CN(C(=O)CCc1n[nH]c(c1C)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1cccs1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H20N4OS2/c1-11-12(2)19-20-14(11)6-7-16(22)21(3)9-13-10-24-17(18-13)15-5-4-8-23-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)
• InChIKey: KNLQMXJRZULNEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.853446
• LogD (pH = 7.4): 2.8537078
• Log P: 2.8537111
• 摩尔折射率: 108.327 cm^3
• 极化性: 37.414803 Å^3
• 极化表面积: 61.88 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: 2.9
• LOG S: -4.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6