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

• ChemBase编号: 399172
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)nc(sc1C)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-11(22(4)18(23)17-12(2)24-13(3)19-17)15-10-16(21-20-15)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,20,21)
• InChIKey: CEUHWJLCQVPYMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.91
• LOG S: -3.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.3308687
• LogD (pH = 7.4): 3.3308902
• Log P: 3.3309267
• 摩尔折射率: 96.5486 cm^3
• 极化性: 37.330654 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.472831
• 质子受体: 3
• 质子供体: 1