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

• ChemBase编号: 331962
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H22N6OS/c1-10-6-12(3)23(21-10)8-14-7-15(20-19-14)17(24)22(5)13(4)16-18-11(2)9-25-16/h6-7,9,13H,8H2,1-5H3,(H,19,20)
• InChIKey: VNLZAYNSNZLSBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5181788
• LogD (pH = 7.4): 1.51259
• Log P: 1.5211052
• 摩尔折射率: 109.6133 cm^3
• 极化性: 36.36794 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.29
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5