4-ethyl-3-[(1-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}piperidin-4-yl)methyl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 313286
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c(c(ncc2CO)C)O)CC1)C)CC
• Canonical SMILES: OCc1cnc(c(c1CN1CCC(CC1)Cc1nn(c(=O)n1CC)C)O)C
• InChI: InChI=1S/C19H29N5O3/c1-4-24-17(21-22(3)19(24)27)9-14-5-7-23(8-6-14)11-16-15(12-25)10-20-13(2)18(16)26/h10,14,25-26H,4-9,11-12H2,1-3H3
• InChIKey: KRAXNGMBIYCUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5124483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2897332
• LogD (pH = 7.4): -0.7007801
• Log P: -0.4311022
• 摩尔折射率: 103.853 cm^3
• 极化性: 39.521526 Å^3
• 极化表面积: 92.5 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.63
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 6