N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 368007
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cc1nccs1
• InChI: InChI=1S/C17H22N6O2S/c1-11-16(12(2)21(3)19-11)13-9-14(22(4)20-13)17(25)23(6-7-24)10-15-18-5-8-26-15/h5,8-9,24H,6-7,10H2,1-4H3
• InChIKey: QKBQFLTVGPNJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1,1',3',5'-tetramethyl-N-(1,3-thiazol-2-ylmethyl)-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17607732
• LogD (pH = 7.4): 0.17728162
• Log P: 0.177297
• 摩尔折射率: 122.5598 cm^3
• 极化性: 38.340572 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.12
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6