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

• ChemBase编号: 553135
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H17ClN4O4/c17-13-6-10(8-18-15(13)24)16(25)20-4-1-5-21-12(9-20)7-11(19-21)2-3-14(22)23/h6-8H,1-5,9H2,(H,18,24)(H,22,23)
• InChIKey: GOEIDWQACGFUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-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: 3.9824598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8594469
• LogD (pH = 7.4): -3.5062127
• Log P: -0.32988706
• 摩尔折射率: 102.2261 cm^3
• 极化性: 34.077263 Å^3
• 极化表面积: 104.53 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: -1.73
• LOG S: -1.69
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4