1-ethyl-N-(2-hydroxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 598169
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nccs1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(nn1CC)C(C)C)Cc1nccs1
• InChI: InChI=1S/C15H22N4O2S/c1-4-19-13(9-12(17-19)11(2)3)15(21)18(6-7-20)10-14-16-5-8-22-14/h5,8-9,11,20H,4,6-7,10H2,1-3H3
• InChIKey: OTOJGNHQLPMZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-3-(propan-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(2-hydroxyethyl)-5-isopropyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-3-isopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1168684
• LogD (pH = 7.4): 1.1171267
• Log P: 1.11713
• 摩尔折射率: 97.6925 cm^3
• 极化性: 32.596546 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.19
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7