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

• ChemBase编号: 471220
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(ncc(c1)CCNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-14-17(24-13-20-14)7-8-18(23)19-10-9-15-11-21-22(12-15)16-5-3-2-4-6-16/h2-6,11-13H,7-10H2,1H3,(H,19,23)
• InChIKey: FTWAPYFYDRUYLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4934783
• LogD (pH = 7.4): 2.4938467
• Log P: 2.4938514
• 摩尔折射率: 96.1528 cm^3
• 极化性: 36.9425 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: 1.82
• LOG S: -3.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7