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

• ChemBase编号: 732924
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(c2n(ccn2)C)CC1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H24N6O2/c1-20-10-7-18-15(20)12-5-8-22(9-6-12)16(24)13-3-4-14-19-21(2)17(25)23(14)11-13/h7,10,12-13H,3-6,8-9,11H2,1-2H3
• InChIKey: RKXKNXATIULMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(1-methyl-1H-imidazol-2-yl)piperidine-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-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]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): -0.6197907
• LogD (pH = 7.4): 0.043466315
• Log P: 0.07609978
• 摩尔折射率: 92.2452 cm^3
• 极化性: 34.998478 Å^3
• 极化表面积: 74.04 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: -2.26
• LOG S: -1.09
• 极化表面积: 77.95 Å^2
• 可自由旋转的化学键: 2