4-ethyl-3-{1-[6-(propan-2-yl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 648512
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(C(C)C)ccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1cccc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-4-22-16(19-20-17(22)23)13-8-10-21(11-9-13)15-7-5-6-14(18-15)12(2)3/h5-7,12-13H,4,8-11H2,1-3H3,(H,20,23)
• InChIKey: INRHMMYSABKVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[6-(propan-2-yl)pyridin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(6-isopropylpyridin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(6-isopropylpyridin-2-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8670596
• LogD (pH = 7.4): 3.0403378
• Log P: 3.150049
• 摩尔折射率: 90.9852 cm^3
• 极化性: 34.209393 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4