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

• ChemBase编号: 684047
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2c(nc3c(c2)CCC3)OC)CCC1)CC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C19H25N5O3/c1-3-24-16(21-22-19(24)26)13-7-5-9-23(11-13)18(25)14-10-12-6-4-8-15(12)20-17(14)27-2/h10,13H,3-9,11H2,1-2H3,(H,22,26)
• InChIKey: FOUUEEJBKROBIW-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-3-yl)-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-3-yl)-2H-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-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8444016
• LogD (pH = 7.4): 1.8441944
• Log P: 1.844943
• 摩尔折射率: 100.4021 cm^3
• 极化性: 37.681988 Å^3
• 极化表面积: 87.13 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: 1
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4