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

• ChemBase编号: 368820
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cnc(nc2)N2CCCCC2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17(22-23-19(26)27)16-6-10-24(11-7-16)14-15-12-20-18(21-13-15)25-8-4-3-5-9-25/h12-13,16H,2-11,14H2,1H3,(H,23,27)
• InChIKey: NMCSDTAAPLLDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.512516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47591844
• LogD (pH = 7.4): 1.2816695
• Log P: 1.9454103
• 摩尔折射率: 106.3307 cm^3
• 极化性: 39.725544 Å^3
• 极化表面积: 76.96 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: 2.16
• LOG S: -3.75
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5