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

• ChemBase编号: 716425
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(=O)n(c(n1)CC1CCNCC1)CC)CS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O3S/c1-3-21-17(12-15-8-10-19-11-9-15)20-22(18(21)23)13-26(24,25)16-6-4-14(2)5-7-16/h4-7,15,19H,3,8-13H2,1-2H3
• InChIKey: VPFYRYXETNJQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(4-methylbenzenesulfonyl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(4-methylbenzenesulfonyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[(4-methylphenyl)sulfonyl]methyl}-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 18.660448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4247489
• LogD (pH = 7.4): -0.8323522
• Log P: 1.8008121
• 摩尔折射率: 100.5954 cm^3
• 极化性: 39.651623 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: 1.8
• LOG S: -3.49
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 6