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

• ChemBase编号: 417619
• 分子式: C15H21N7O3
• 平均质量: 347.37234
• 单一同位素质量: 347.17058757
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1nc([nH]n1)N
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H21N7O3/c16-15-17-12(18-19-15)3-4-13(23)21-6-1-7-22-11(9-21)8-10(20-22)2-5-14(24)25/h8H,1-7,9H2,(H,24,25)(H3,16,17,18,19)
• InChIKey: FGBKERUESFZFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-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: 3.8079684
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2213306
• LogD (pH = 7.4): -3.8793163
• Log P: -1.4776818
• 摩尔折射率: 102.0012 cm^3
• 极化性: 33.34244 Å^3
• 极化表面积: 143.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.65
• 极化表面积: 143.02 Å^2
• 可自由旋转的化学键: 6