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

• ChemBase编号: 566602
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3nn[nH]c3cc1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N6O3/c24-16(25)5-3-12-9-13-10-22(6-1-7-23(13)20-12)17(26)11-2-4-14-15(8-11)19-21-18-14/h2,4,8-9H,1,3,5-7,10H2,(H,24,25)(H,18,19,21)
• InChIKey: XTZSCVQBCQGSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-1,2,3-benzotriazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1H-1,2,3-benzotriazole-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(1H-1,2,3-benzotriazol-5-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: 3.8906946
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1030892
• LogD (pH = 7.4): -2.7657206
• Log P: 0.5162766
• 摩尔折射率: 104.7046 cm^3
• 极化性: 35.721985 Å^3
• 极化表面积: 117.0 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: 6
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.7
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4