1-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenyl]ethan-1-one

• ChemBase编号: 425558
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)15-6-4-5-7-16(15)18(25)23-10-8-14(9-11-23)12-17-20-21-19(26-3)22(17)2/h4-7,14H,8-12H2,1-3H3
• InChIKey: JDNJEQXIHPVDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)phenyl]ethanone
• 别名: 1-{2-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.479957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8671273
• LogD (pH = 7.4): 1.8674713
• Log P: 1.8674756
• 摩尔折射率: 106.4445 cm^3
• 极化性: 39.35421 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5