N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 825354
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c[nH]nc1)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1c[nH]nc1)C)C)C
• InChI: InChI=1S/C12H16N4OS/c1-7(11-8(2)18-9(3)15-11)16(4)12(17)10-5-13-14-6-10/h5-7H,1-4H3,(H,13,14)
• InChIKey: UOMNATCZXQHQIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.961631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3745328
• LogD (pH = 7.4): 1.3766268
• Log P: 1.3778498
• 摩尔折射率: 71.9069 cm^3
• 极化性: 26.439379 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3