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

• ChemBase编号: 603315
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-27-20-11-16-5-2-4-15(16)10-17(20)13-23-8-3-9-24-19(14-23)12-18(22-24)6-7-21(25)26/h10-12H,2-9,13-14H2,1H3,(H,25,26)
• InChIKey: CDXNFFWJJDWMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-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: 3.8615975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.022219665
• LogD (pH = 7.4): -0.27222627
• Log P: 0.014037039
• 摩尔折射率: 115.7198 cm^3
• 极化性: 39.84558 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6