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

• ChemBase编号: 565986
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1nc(CO)ccc1)C2
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H20N4O4/c22-11-13-3-1-4-15(18-13)17(25)20-7-2-8-21-14(10-20)9-12(19-21)5-6-16(23)24/h1,3-4,9,22H,2,5-8,10-11H2,(H,23,24)
• InChIKey: ZPGANTSLVFXZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[6-(hydroxymethyl)pyridine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[6-(hydroxymethyl)pyridine-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-(5-{[6-(hydroxymethyl)-2-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: 3.8399963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9977393
• LogD (pH = 7.4): -3.5753095
• Log P: -0.32945973
• 摩尔折射率: 100.4693 cm^3
• 极化性: 33.88959 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: -2.08
• LOG S: -1.25
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5