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

• ChemBase编号: 582742
• 分子式: C16H17N7O3
• 平均质量: 355.35128
• 单一同位素质量: 355.13928744
• SMILES: n12c(nnn1)ccc(C(=O)N1Cc3n(nc(c3)CCC(=O)O)CCC1)c2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C16H17N7O3/c24-15(25)5-3-12-8-13-10-21(6-1-7-22(13)18-12)16(26)11-2-4-14-17-19-20-23(14)9-11/h2,4,8-9H,1,3,5-7,10H2,(H,24,25)
• InChIKey: CBFAOQJZXSYBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[1,2,3,4]tetrazolo[1,5-a]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-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-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: 3.8655605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6250389
• LogD (pH = 7.4): -3.215155
• Log P: 0.017927025
• 摩尔折射率: 114.7973 cm^3
• 极化性: 33.596367 Å^3
• 极化表面积: 118.51 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: -1.92
• LOG S: -1.46
• 极化表面积: 118.51 Å^2
• 可自由旋转的化学键: 4