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

• ChemBase编号: 705748
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(cc(cc1F)OC)F
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H21F2N3O3/c1-26-14-8-16(19)15(17(20)9-14)11-22-5-2-6-23-13(10-22)7-12(21-23)3-4-18(24)25/h7-9H,2-6,10-11H2,1H3,(H,24,25)
• InChIKey: ZZLUFBCVEVOWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,6-difluoro-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2,6-difluoro-4-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(2,6-difluoro-4-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.767643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6937306
• LogD (pH = 7.4): -1.0493809
• Log P: -0.70194775
• 摩尔折射率: 103.2714 cm^3
• 极化性: 34.66587 Å^3
• 极化表面积: 67.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.06
• 极化表面积: 67.59 Å^2