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

• ChemBase编号: 348271
• 分子式: C16H16F2N4O3
• 平均质量: 350.3200464
• 单一同位素质量: 350.11904683
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CCC2)ncc(cc1F)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C16H16F2N4O3/c17-10-6-13(18)15(19-8-10)16(25)21-4-1-5-22-12(9-21)7-11(20-22)2-3-14(23)24/h6-8H,1-5,9H2,(H,23,24)
• InChIKey: BFBSOCWIBVBUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3,5-difluoropyridine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(3,5-difluoropyridine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(3,5-difluoro-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: 3.7910724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.07377
• LogD (pH = 7.4): -2.6268325
• Log P: 0.64182204
• 摩尔折射率: 94.6084 cm^3
• 极化性: 30.961098 Å^3
• 极化表面积: 88.32 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: 1
• Log P: -1.03
• LOG S: -2.19
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4