4-ethyl-1-[(4-methanesulfonylphenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 351715
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-21-17(12-14-8-10-19-11-9-14)20-22(18(21)23)13-15-4-6-16(7-5-15)26(2,24)25/h4-7,14,19H,3,8-13H2,1-2H3
• InChIKey: BJKXBROTRQEUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(4-methanesulfonylphenyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(4-methanesulfonylphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[4-(methylsulfonyl)benzyl]-5-(4-piperidinylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 19.69805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1303005
• LogD (pH = 7.4): -1.6733081
• Log P: 1.1012627
• 摩尔折射率: 101.3305 cm^3
• 极化性: 39.722595 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.46
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 6