3-(4-methyl-1,3-thiazol-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 445310
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(nccc1)CC(NC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)Cn1cccn1)CCc1scnc1C
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-19-14)8-9-18(23)21-16(12-22-11-5-10-20-22)15-6-3-2-4-7-15/h2-7,10-11,13,16H,8-9,12H2,1H3,(H,21,23)
• InChIKey: RXVVMMJSLPFBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.343651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4082553
• LogD (pH = 7.4): 2.4087133
• Log P: 2.4087198
• 摩尔折射率: 105.6987 cm^3
• 极化性: 36.27231 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7