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

• ChemBase编号: 692995
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1CC(C1)c1ccncc1)C2)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H19N5O2/c1-19-16(23)21-10-12(2-3-14(21)18-19)15(22)20-8-13(9-20)11-4-6-17-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3
• InChIKey: YOHFWZRDWBKFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridin-4-yl)azetidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[3-(pyridin-4-yl)azetidine-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-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): -0.25231287
• LogD (pH = 7.4): -0.13968498
• Log P: -0.13798326
• 摩尔折射率: 83.4077 cm^3
• 极化性: 31.823723 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -2.37
• LOG S: 0.5
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2