2-({2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 534642
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c12n(nc(c1)C#N)CCCN(C2)Cc1c(C(=O)O)cccn1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H15N5O2/c16-8-11-7-12-9-19(5-2-6-20(12)18-11)10-14-13(15(21)22)3-1-4-17-14/h1,3-4,7H,2,5-6,9-10H2,(H,21,22)
• InChIKey: BOQNYDXQUXAMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-cyano-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({2-cyano-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)pyridine-3-carboxylic acid
• 别名: 2-[(2-cyano-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6221251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9846942
• LogD (pH = 7.4): -2.4522295
• Log P: -1.9848378
• 摩尔折射率: 90.8173 cm^3
• 极化性: 29.95712 Å^3
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -1.93
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3