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

• ChemBase编号: 697253
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H18N4OS2/c1-10-4-5-15(23-10)12-8-13(19-18-12)16(21)20(3)7-6-14-11(2)17-9-22-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
• InChIKey: MDHSVAACDRSVAB-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-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.968877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.886768
• LogD (pH = 7.4): 2.8759627
• Log P: 2.8872447
• 摩尔折射率: 94.2671 cm^3
• 极化性: 36.01691 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: 1.4
• LOG S: -2.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5