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

• ChemBase编号: 337938
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ccc(n3nnnc3)cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O3/c26-17(27)7-4-14-10-16-11-23(8-1-9-24(16)20-14)18(28)13-2-5-15(6-3-13)25-12-19-21-22-25/h2-3,5-6,10,12H,1,4,7-9,11H2,(H,26,27)
• InChIKey: MJLRTODIUCBZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[4-(1H-tetrazol-1-yl)benzoyl]-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: 3.9354277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3493897
• LogD (pH = 7.4): -2.9711533
• Log P: 0.22566459
• 摩尔折射率: 113.6394 cm^3
• 极化性: 37.64506 Å^3
• 极化表面积: 119.03 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: 7
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.31
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5