5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 770412
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nn2c(c1)CN(Cc1ccc(C#CCCO)cc1)CCC2)C(=O)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c23-11-2-1-4-15-5-7-16(8-6-15)13-21-9-3-10-22-17(14-21)12-18(20-22)19(24)25/h5-8,12,23H,2-3,9-11,13-14H2,(H,24,25)
• InChIKey: CVSKYEFDFALMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[4-(4-hydroxybut-1-yn-1-yl)benzyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1303463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8107653
• LogD (pH = 7.4): -1.0217223
• Log P: -0.8113618
• 摩尔折射率: 104.9776 cm^3
• 极化性: 35.876312 Å^3
• 极化表面积: 78.59 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: 2
• Log P: 1.54
• LOG S: -2.99
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6