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

• ChemBase编号: 330025
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H19N5O4/c21-13(22)3-2-11-6-12-9-19(4-1-5-20(12)18-11)8-10-7-16-17-14(10)15(23)24/h6-7H,1-5,8-9H2,(H,16,17)(H,21,22)(H,23,24)
• InChIKey: JHXMFNSTIRWQOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0078998
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.171943
• LogD (pH = 7.4): -6.01868
• Log P: -2.8148286
• 摩尔折射率: 96.947 cm^3
• 极化性: 31.970177 Å^3
• 极化表面积: 124.34 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: 7
• 质子供体: 3
• Log P: -1.26
• LOG S: -3.94
• 极化表面积: 124.34 Å^2
• 可自由旋转的化学键: 6