N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 509644
• 分子式: C15H22N4OS2
• 平均质量: 338.49138
• 单一同位素质量: 338.12350334
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(sc1)CSC)C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N4OS2/c1-10-13(11(2)19(3)18-10)5-6-14(20)16-7-12-8-22-15(17-12)9-21-4/h8H,5-7,9H2,1-4H3,(H,16,20)
• InChIKey: VWQOGLUEKLBJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.945847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4298948
• LogD (pH = 7.4): 1.4324324
• Log P: 1.432465
• 摩尔折射率: 103.5498 cm^3
• 极化性: 35.133167 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: 1.26
• LOG S: -2.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7