N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 401393
• 分子式: C11H14N4OS
• 平均质量: 250.32006
• 单一同位素质量: 250.08883209
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c[nH]nc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1)CCc1scnc1C
• InChI: InChI=1S/C11H14N4OS/c1-8-10(17-7-12-8)3-4-15(2)11(16)9-5-13-14-6-9/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: RRKKFWLOECTEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.979613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5107978
• LogD (pH = 7.4): 0.5100212
• Log P: 0.51115894
• 摩尔折射率: 67.6792 cm^3
• 极化性: 24.686592 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4