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

• ChemBase编号: 772109
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CN2Cc3c(CC2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H27N5O2/c1-2-25-19(21-22-20(25)27)16-8-11-24(12-9-16)18(26)14-23-10-7-15-5-3-4-6-17(15)13-23/h3-6,16H,2,7-14H2,1H3,(H,22,27)
• InChIKey: ZAOPFUZAHYMWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-4-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)piperidin-4-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40536577
• LogD (pH = 7.4): 1.1372364
• Log P: 1.3900058
• 摩尔折射率: 104.1596 cm^3
• 极化性: 39.658485 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4