4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 429324
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(C2CN(C(=O)C2)Cc2cnccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C17H21N5O2/c23-15-8-14(11-22(15)10-12-2-1-5-18-9-12)17-19-16(20-21-17)13-3-6-24-7-4-13/h1-2,5,9,13-14H,3-4,6-8,10-11H2,(H,19,20,21)
• InChIKey: CQBCIHJOVGUITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 1-(pyridin-3-ylmethyl)-4-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.354674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34934238
• LogD (pH = 7.4): 0.37744713
• Log P: 0.42283785
• 摩尔折射率: 89.7878 cm^3
• 极化性: 33.757587 Å^3
• 极化表面积: 84.0 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: -0.88
• LOG S: -0.85
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4