3-(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 407093
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: n1nc2c(n1C)ncc(C(=O)N1Cc3n(nc(c3)CCC(=O)O)CCC1)c2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C17H19N7O3/c1-22-16-14(19-21-22)7-11(9-18-16)17(27)23-5-2-6-24-13(10-23)8-12(20-24)3-4-15(25)26/h7-9H,2-6,10H2,1H3,(H,25,26)
• InChIKey: GOSNVSGLOXAOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8843184
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8349957
• LogD (pH = 7.4): -3.4338927
• Log P: -0.2102577
• 摩尔折射率: 117.7163 cm^3
• 极化性: 35.99233 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: -1.42
• LOG S: -1.99
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4