N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 753469
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1nc(sc1)CCC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H22N4OS/c1-4-8-18-22-17(12-25-18)19(24)21-13(2)16-11-20-23(14(16)3)15-9-6-5-7-10-15/h5-7,9-13H,4,8H2,1-3H3,(H,21,24)
• InChIKey: WEQRKBMYPGFVPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.786706
• LogD (pH = 7.4): 3.7868013
• Log P: 3.7868025
• 摩尔折射率: 101.0809 cm^3
• 极化性: 38.50339 Å^3
• 极化表面积: 59.81 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: 3.6
• LOG S: -4.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6