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

• ChemBase编号: 621570
• 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(Cc1c(c(ccc1OC)F)F)C2
• Canonical SMILES: COc1ccc(c(c1CN1CCCn2c(C1)cc(n2)CCC(=O)O)F)F
• InChI: InChI=1S/C18H21F2N3O3/c1-26-16-5-4-15(19)18(20)14(16)11-22-7-2-8-23-13(10-22)9-12(21-23)3-6-17(24)25/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,24,25)
• InChIKey: IIXUGHBTWJQCSU-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 3.7520475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18622859
• LogD (pH = 7.4): -1.2959374
• Log P: -0.09521251
• 摩尔折射率: 103.2714 cm^3
• 极化性: 34.663986 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.98
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6