1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 356211
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CSc2nc(n[nH]2)C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H20N6OS/c1-9-6-10(2)20(18-9)12-4-5-19(7-12)13(21)8-22-14-15-11(3)16-17-14/h6,12H,4-5,7-8H2,1-3H3,(H,15,16,17)
• InChIKey: FMTSZTVXDVDEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-({2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}thio)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.308702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80573684
• LogD (pH = 7.4): 0.7601091
• Log P: 0.80917287
• 摩尔折射率: 98.9241 cm^3
• 极化性: 32.588795 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4