4-chloro-1,3-dimethyl-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 787378
• 分子式: C14H19ClN4OS
• 平均质量: 326.84486
• 单一同位素质量: 326.09680993
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C14H19ClN4OS/c1-5-6-11-17-8(2)10(21-11)7-16-14(20)13-12(15)9(3)18-19(13)4/h5-7H2,1-4H3,(H,16,20)
• InChIKey: AXTQMKAFCSQQHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.188924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0448623
• LogD (pH = 7.4): 2.046067
• Log P: 2.046083
• 摩尔折射率: 96.0755 cm^3
• 极化性: 31.916374 Å^3
• 极化表面积: 59.81 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: 2.09
• LOG S: -3.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5