1-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 574174
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C15H22N4OS2/c1-5-19-13(6-12(18-19)10(2)3)15(20)16-7-11-8-22-14(17-11)9-21-4/h6,8,10H,5,7,9H2,1-4H3,(H,16,20)
• InChIKey: YQYKDSCKGHDXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3283796
• LogD (pH = 7.4): 2.328499
• Log P: 2.3285007
• 摩尔折射率: 103.5752 cm^3
• 极化性: 35.0069 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7