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

• ChemBase编号: 720061
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(n3nccc3)ccc(c1)C)CCC2)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCn2c(C1)cc(n2)C(=O)O)n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-4-5-18(24-8-2-6-20-24)15(10-14)12-22-7-3-9-23-16(13-22)11-17(21-23)19(25)26/h2,4-6,8,10-11H,3,7,9,12-13H2,1H3,(H,25,26)
• InChIKey: KZGAOQLGBOFWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[5-methyl-2-(1H-pyrazol-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: 3.1510997
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20244448
• LogD (pH = 7.4): -0.4873263
• Log P: -0.20165466
• 摩尔折射率: 111.1777 cm^3
• 极化性: 37.8287 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4