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

• ChemBase编号: 832315
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N6OS/c1-13-21-19(24-22-13)27-12-17(26)25-9-7-15(8-10-25)18-16(11-20-23-18)14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,20,23)(H,21,22,24)
• InChIKey: FGEPBPLWKFIWOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3806338
• LogD (pH = 7.4): 2.3323386
• Log P: 2.3813684
• 摩尔折射率: 109.1876 cm^3
• 极化性: 41.80512 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5