2-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 778446
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)c1nc2CCCc2cc1C(=O)O
• InChI: InChI=1S/C19H22N4O4/c24-17(25)6-5-13-10-14-11-22(7-2-8-23(14)21-13)18-15(19(26)27)9-12-3-1-4-16(12)20-18/h9-10H,1-8,11H2,(H,24,25)(H,26,27)
• InChIKey: XVXXADDIVWLUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-carboxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6494758
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8159069
• LogD (pH = 7.4): -3.7890465
• Log P: -0.20991391
• 摩尔折射率: 110.1315 cm^3
• 极化性: 36.62262 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.16
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 5