3-[5-(2,3-dihydro-1H-indene-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 835244
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1cc3c(cc1)CCC3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H23N3O3/c24-19(25)8-7-17-12-18-13-22(9-2-10-23(18)21-17)20(26)16-6-5-14-3-1-4-15(14)11-16/h5-6,11-12H,1-4,7-10,13H2,(H,24,25)
• InChIKey: GHRUJJCAQWGEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1H-indene-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-dihydro-1H-indene-5-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1H-inden-5-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9291403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6147713
• LogD (pH = 7.4): -1.0042692
• Log P: 2.1959257
• 摩尔折射率: 109.5857 cm^3
• 极化性: 36.89293 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4