2-[(2-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)amino]acetic acid

• ChemBase编号: 703674
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)c1c(NCC(=O)O)cccc1)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C17H17N5O3/c18-9-12-8-13-11-21(6-3-7-22(13)20-12)17(25)14-4-1-2-5-15(14)19-10-16(23)24/h1-2,4-5,8,19H,3,6-7,10-11H2,(H,23,24)
• InChIKey: VOHFVENUYBJFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{2-cyano-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}phenyl)amino]acetic acid
• 别名: ({2-[(2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7235396
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7014607
• LogD (pH = 7.4): -2.220529
• Log P: 1.0747153
• 摩尔折射率: 102.8477 cm^3
• 极化性: 33.447945 Å^3
• 极化表面积: 111.25 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 111.25 Å^2
• 可自由旋转的化学键: 4