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

• ChemBase编号: 848209
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-19(24)7-6-16-12-18-13-21(8-3-9-22(18)20-16)17-10-14-4-1-2-5-15(14)11-17/h1-2,4-5,12,17H,3,6-11,13H2,(H,23,24)
• InChIKey: GRCCUQLZHOLMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1H-inden-2-yl)-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-inden-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1H-inden-2-yl)-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: 3.7554538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4978114
• LogD (pH = 7.4): -0.61501575
• Log P: -0.49754238
• 摩尔折射率: 104.1102 cm^3
• 极化性: 35.484093 Å^3
• 极化表面积: 58.36 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: 2.05
• LOG S: -5.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4