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

• ChemBase编号: 559003
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(c2cc(n[nH]2)C(=O)NCCc2nc(c(s2)C)C)c(n(nc1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)c1cnn(c1C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H20N6OS/c1-9-11(3)24-15(19-9)5-6-17-16(23)14-7-13(20-21-14)12-8-18-22(4)10(12)2/h7-8H,5-6H2,1-4H3,(H,17,23)(H,20,21)
• InChIKey: UHCBSHARDHFMQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.736275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4013772
• LogD (pH = 7.4): 1.3838197
• Log P: 1.4029204
• 摩尔折射率: 105.9105 cm^3
• 极化性: 35.84658 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 1.06
• LOG S: -2.62
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5