4-ethyl-3-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 764193
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2ncc(CS(=O)(=O)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H23N5O3S/c1-3-21-15(18-19-16(21)22)13-6-8-20(9-7-13)14-5-4-12(10-17-14)11-25(2,23)24/h4-5,10,13H,3,6-9,11H2,1-2H3,(H,19,22)
• InChIKey: PEEBNSTWHXNXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[5-(methanesulfonylmethyl)pyridin-2-yl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-(1-{5-[(methylsulfonyl)methyl]pyridin-2-yl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26193944
• LogD (pH = 7.4): 0.3571024
• Log P: 0.3776015
• 摩尔折射率: 96.1969 cm^3
• 极化性: 36.683765 Å^3
• 极化表面积: 94.97 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: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.76
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 5