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

• ChemBase编号: 757661
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(c1ccc(cc1)OC)O)C2
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)O
• InChI: InChI=1S/C19H23N3O5/c1-27-16-6-3-13(4-7-16)18(25)19(26)21-9-2-10-22-15(12-21)11-14(20-22)5-8-17(23)24/h3-4,6-7,11,18,25H,2,5,8-10,12H2,1H3,(H,23,24)
• InChIKey: DDUPFGHUIWIBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-hydroxy-2-(4-methoxyphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[hydroxy(4-methoxyphenyl)acetyl]-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: 3.9414573
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2736214
• LogD (pH = 7.4): -2.897981
• Log P: 0.29557592
• 摩尔折射率: 108.5573 cm^3
• 极化性: 37.493546 Å^3
• 极化表面积: 104.89 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.53
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 6