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

• ChemBase编号: 474449
• 分子式: C12H16ClN5OS
• 平均质量: 313.80634
• 单一同位素质量: 313.07640884
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1n[nH]c(c1Cl)N)C)C)C
• InChI: InChI=1S/C12H16ClN5OS/c1-5(9-6(2)20-7(3)15-9)18(4)12(19)10-8(13)11(14)17-16-10/h5H,1-4H3,(H3,14,16,17)
• InChIKey: RBBDWFJJYLYWHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6248103
• LogD (pH = 7.4): 1.6274978
• Log P: 1.6281098
• 摩尔折射率: 80.2934 cm^3
• 极化性: 29.579443 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.62
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3