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

• ChemBase编号: 741612
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-4-8-18-20-17(12-25-18)19(24)23(3)13(2)15-11-16(22-21-15)14-9-6-5-7-10-14/h5-7,9-13H,4,8H2,1-3H3,(H,21,22)
• InChIKey: CGSWMNRYFWPIHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8301246
• LogD (pH = 7.4): 3.830134
• Log P: 3.8301704
• 摩尔折射率: 100.7202 cm^3
• 极化性: 39.25354 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: 2.51
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6