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

• ChemBase编号: 330635
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)c2occc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H24N6O2/c1-2-25-17(22-23-19(25)26)10-14-5-7-24(8-6-14)13-15-11-20-18(21-12-15)16-4-3-9-27-16/h3-4,9,11-12,14H,2,5-8,10,13H2,1H3,(H,23,26)
• InChIKey: WXKSIEHIYRIHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[(1-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.52038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20533095
• LogD (pH = 7.4): 1.5857538
• Log P: 2.544273
• 摩尔折射率: 112.1912 cm^3
• 极化性: 39.10103 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6