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

• ChemBase编号: 559956
• 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)C1CCN(Cc2nc(ncc2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-16(20-21-17(23)24)13-6-9-22(10-7-13)11-14-5-8-18-15(19-14)12(2)3/h5,8,12-13H,4,6-7,9-11H2,1-3H3,(H,21,24)
• InChIKey: UYOIKGUHTZJCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0129882
• LogD (pH = 7.4): 2.551027
• Log P: 2.7985709
• 摩尔折射率: 93.1177 cm^3
• 极化性: 35.54935 Å^3
• 极化表面积: 73.72 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: -0.61
• LOG S: -2.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5