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

• ChemBase编号: 846175
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2c(nccc2)NC)CC1)CC
• Canonical SMILES: CNc1ncccc1CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H26N6O/c1-3-23-15(20-21-17(23)24)11-13-6-9-22(10-7-13)12-14-5-4-8-19-16(14)18-2/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,18,19)(H,21,24)
• InChIKey: YIZRKQAGGMZKKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.587446
• LogD (pH = 7.4): 0.20251009
• Log P: 1.2698892
• 摩尔折射率: 96.0753 cm^3
• 极化性: 35.811207 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.33
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6