3-(1-methyl-1H-pyrazol-5-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)propanamide

• ChemBase编号: 712219
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: n1c(csc1CSC)CNC(=O)CCc1n(ncc1)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CCc1ccnn1C
• InChI: InChI=1S/C13H18N4OS2/c1-17-11(5-6-15-17)3-4-12(18)14-7-10-8-20-13(16-10)9-19-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,14,18)
• InChIKey: FJBAFHNSVHRIMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.788752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86545795
• LogD (pH = 7.4): 0.86562496
• Log P: 0.8656271
• 摩尔折射率: 93.8401 cm^3
• 极化性: 31.619423 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: 0.34
• LOG S: -3.06
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7