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

• ChemBase编号: 586709
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-25-17-5-3-13(9-16(17)22)11-20-7-2-8-21-15(12-20)10-14(19-21)4-6-18(23)24/h3,5,9-10,22H,2,4,6-8,11-12H2,1H3,(H,23,24)
• InChIKey: PSYYGYPXAUAKGZ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 3.8947182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1737005
• LogD (pH = 7.4): -1.6922516
• Log P: -1.1810952
• 摩尔折射率: 104.8195 cm^3
• 极化性: 35.836803 Å^3
• 极化表面积: 87.82 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: 0.13
• LOG S: -3.9
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 6