4-ethyl-3-[1-(isoquinoline-5-carbonyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 733024
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c3c(cncc3)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H23N5O2/c1-3-25-18(22-23(2)20(25)27)14-8-11-24(12-9-14)19(26)17-6-4-5-15-13-21-10-7-16(15)17/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3
• InChIKey: NJGGBZDCEQUCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(isoquinoline-5-carbonyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(isoquinoline-5-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(isoquinolin-5-ylcarbonyl)piperidin-4-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5686884
• LogD (pH = 7.4): 1.5836062
• Log P: 1.5838006
• 摩尔折射率: 102.6689 cm^3
• 极化性: 39.800137 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.29
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3