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

• ChemBase编号: 410940
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)cc(n[nH]1)c1ccncc1
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1[nH]nc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C16H17N5OS/c1-10-9-23-15(18-10)11(2)21(3)16(22)14-8-13(19-20-14)12-4-6-17-7-5-12/h4-9,11H,1-3H3,(H,19,20)
• InChIKey: ZCPGPEVUJZMDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4582989
• LogD (pH = 7.4): 1.4620155
• Log P: 1.4673934
• 摩尔折射率: 89.3354 cm^3
• 极化性: 34.681538 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4