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

• ChemBase编号: 474032
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5OS/c1-25(12-16-13-27-19(22-16)15-5-3-2-4-6-15)20(26)18-11-17(23-24-18)14-7-9-21-10-8-14/h2-11,13H,12H2,1H3,(H,23,24)
• InChIKey: BJNASKVZRNLIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.307442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7912588
• LogD (pH = 7.4): 2.7950096
• Log P: 2.8003347
• 摩尔折射率: 115.5024 cm^3
• 极化性: 41.355644 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5