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

• ChemBase编号: 395708
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(c(c[nH]n1)CNC(=O)CCc1c(ncs1)C)c1sccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H16N4OS2/c1-10-12(22-9-17-10)4-5-14(20)16-7-11-8-18-19-15(11)13-3-2-6-21-13/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,20)(H,18,19)
• InChIKey: MJHOPBHUBDNCBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.233422
• LogD (pH = 7.4): 2.2337747
• Log P: 2.2337794
• 摩尔折射率: 88.3776 cm^3
• 极化性: 34.461845 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.38
• LOG S: -2.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6