2-methyl-6-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 362345
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CCC)c1oc(cc1)C)C2)C
• Canonical SMILES: CCCn1nc(nc1C1CCc2n(C1)c(=O)n(n2)C)c1ccc(o1)C
• InChI: InChI=1S/C17H22N6O2/c1-4-9-23-16(18-15(20-23)13-7-5-11(2)25-13)12-6-8-14-19-21(3)17(24)22(14)10-12/h5,7,12H,4,6,8-10H2,1-3H3
• InChIKey: OLRRHWFRNPQRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(5-methylfuran-2-yl)-1-propyl-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[5-(5-methylfuran-2-yl)-2-propyl-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[3-(5-methyl-2-furyl)-1-propyl-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0964553
• LogD (pH = 7.4): 3.0964575
• Log P: 3.0964575
• 摩尔折射率: 114.698 cm^3
• 极化性: 35.16266 Å^3
• 极化表面积: 79.76 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: 0.02
• LOG S: -3.02
• 极化表面积: 83.67 Å^2
• 可自由旋转的化学键: 4