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

• ChemBase编号: 345116
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: c1(nc(oc1)CN1Cc2n(nc(c2)CCC(=O)O)CCC1)C(=O)O
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1occ(n1)C(=O)O
• InChI: InChI=1S/C15H18N4O5/c20-14(21)3-2-10-6-11-7-18(4-1-5-19(11)17-10)8-13-16-12(9-24-13)15(22)23/h6,9H,1-5,7-8H2,(H,20,21)(H,22,23)
• InChIKey: MCDUNBOJGVMPDU-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]methyl}-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-{[2-(2-carboxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}-1,3-oxazole-4-carboxylic acid
• 别名: 2-{[2-(2-carboxyethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3245087
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.9077144
• LogD (pH = 7.4): -6.5880566
• Log P: -2.5642488
• 摩尔折射率: 93.296 cm^3
• 极化性: 31.194843 Å^3
• 极化表面积: 121.69 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: 8
• 质子供体: 2
• Log P: -0.75
• LOG S: -3.07
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 6