3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase编号: 843912
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: c12C(C(=O)N3Cc4n(nc(c4)CCC(=O)O)CCC3)CCCCn1nnn2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H23N7O3/c25-15(26)6-5-12-10-13-11-22(7-3-9-23(13)19-12)17(27)14-4-1-2-8-24-16(14)18-20-21-24/h10,14H,1-9,11H2,(H,25,26)
• InChIKey: HGJAGBRLKKWGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-[5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-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: 3.9414604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6851888
• LogD (pH = 7.4): -3.309545
• Log P: -0.11599287
• 摩尔折射率: 119.7546 cm^3
• 极化性: 36.06192 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: -1.18
• LOG S: -2.23
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 4