4-ethyl-3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 757153
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2c(nc3c(c2)CCC3)OC)CC1)C)CC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C20H27N5O3/c1-4-25-17(22-23(2)20(25)27)13-8-10-24(11-9-13)19(26)15-12-14-6-5-7-16(14)21-18(15)28-3/h12-13H,4-11H2,1-3H3
• InChIKey: RTLXENZTBAMQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9121794
• LogD (pH = 7.4): 1.912705
• Log P: 1.9127116
• 摩尔折射率: 105.4528 cm^3
• 极化性: 39.513977 Å^3
• 极化表面积: 78.34 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.43
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4