5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 367703
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)c1cc(ccc1)C)CCC2)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H21N5O2/c1-14-4-2-5-16(8-14)19-21-10-15(11-22-19)12-24-6-3-7-25-17(13-24)9-18(23-25)20(26)27/h2,4-5,8-11H,3,6-7,12-13H2,1H3,(H,26,27)
• InChIKey: NCOTVIDQALSGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-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: 3.1318722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28168797
• LogD (pH = 7.4): -0.51656204
• Log P: -0.28152534
• 摩尔折射率: 124.8914 cm^3
• 极化性: 39.237324 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.85
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4