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

• ChemBase编号: 515458
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)CCc1scnc1C
• InChI: InChI=1S/C15H16N4OS2/c1-10-14(22-9-16-10)3-5-19(2)15(20)13-7-12(17-18-13)11-4-6-21-8-11/h4,6-9H,3,5H2,1-2H3,(H,17,18)
• InChIKey: NMEAIWPTHOTJFI-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]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.245299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2442608
• LogD (pH = 7.4): 2.2386675
• Log P: 2.2446778
• 摩尔折射率: 89.4267 cm^3
• 极化性: 34.253 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5