6-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid

• ChemBase编号: 845314
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(c1ncc(C(=O)O)cc1Cl)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C16H17ClN4O4/c17-13-6-10(16(24)25)8-18-15(13)20-4-1-5-21-12(9-20)7-11(19-21)2-3-14(22)23/h6-8H,1-5,9H2,(H,22,23)(H,24,25)
• InChIKey: JESZYZWHSRFPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid
• IUPAC传统名: 6-[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5-chloropyridine-3-carboxylic acid
• 别名: 6-[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-5-chloronicotinic acid

理论计算性质

JChem

• Acid pKa: 3.540481
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7883894
• LogD (pH = 7.4): -4.8776402
• Log P: 1.1872119
• 摩尔折射率: 102.4789 cm^3
• 极化性: 33.962845 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.97
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5