5-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 500150
• 分子式: C20H28N6O4
• 平均质量: 416.47412
• 单一同位素质量: 416.21720341
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1Cc3c(nn(c3CC1)CCC(C)C)C(=O)O)C2)C
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)C1CCc2n(C1)c(=O)n(n2)C)C(=O)O)C
• InChI: InChI=1S/C20H28N6O4/c1-12(2)6-9-26-15-7-8-24(11-14(15)17(22-26)19(28)29)18(27)13-4-5-16-21-23(3)20(30)25(16)10-13/h12-13H,4-11H2,1-3H3,(H,28,29)
• InChIKey: CIZDVLBFFCLXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(3-methylbutyl)-5-[(2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2252196
• LogD (pH = 7.4): -2.3407114
• Log P: 1.1159995
• 摩尔折射率: 120.2767 cm^3
• 极化性: 41.079777 Å^3
• 极化表面积: 111.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.56
• 极化表面积: 115.25 Å^2
• 可自由旋转的化学键: 5