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

• ChemBase编号: 745727
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-15-4-1-3-12(17(15)19)10-21-7-2-8-22-14(11-21)9-13(20-22)5-6-16(23)24/h1,3-4,9H,2,5-8,10-11H2,(H,23,24)
• InChIKey: SLLGVZFDEOTDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,3-difluorophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,3-difluorophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(2,3-difluorobenzyl)-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: 3.799917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55454296
• LogD (pH = 7.4): -0.8416088
• Log P: -0.56296027
• 摩尔折射率: 96.8082 cm^3
• 极化性: 32.109955 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: 1.18
• LOG S: -4.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5