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

• ChemBase编号: 351320
• 分子式: C15H13ClN4OS
• 平均质量: 332.80792
• 单一同位素质量: 332.04985974
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(c[nH]n1)Cl
• Canonical SMILES: CN(C(=O)c1n[nH]cc1Cl)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H13ClN4OS/c1-20(15(21)13-12(16)7-17-19-13)8-11-9-22-14(18-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H,17,19)
• InChIKey: NHGQAIRBEABUQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.106606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0547066
• LogD (pH = 7.4): 3.0539777
• Log P: 3.0548253
• 摩尔折射率: 97.4504 cm^3
• 极化性: 33.24797 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: 2.59
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4