3-{5-[(4-chloro-3-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase编号: 741702
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H19ClFN3O2/c18-15-4-2-12(8-16(15)19)10-21-6-1-7-22-14(11-21)9-13(20-22)3-5-17(23)24/h2,4,8-9H,1,3,5-7,10-11H2,(H,23,24)
• InChIKey: GCZIUIMNLNWHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-chloro-3-fluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(4-chloro-3-fluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(4-chloro-3-fluorobenzyl)-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: 3.8704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09171009
• LogD (pH = 7.4): -0.35440588
• Log P: -0.09763522
• 摩尔折射率: 101.3966 cm^3
• 极化性: 34.315582 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -5.48
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5