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

• ChemBase编号: 538931
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(28)12-11-20-15-21-17-25(13-6-14-26(21)24-20)16-19-9-4-5-10-22(19)18-7-2-1-3-8-18/h1-5,7-10,15H,6,11-14,16-17H2,(H,27,28)
• InChIKey: JUEFNOXLXCARBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2-phenylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(2-phenylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(2-biphenylylmethyl)-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: 3.8749714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7960661
• LogD (pH = 7.4): 0.572955
• Log P: 0.7925827
• 摩尔折射率: 121.5116 cm^3
• 极化性: 43.65481 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.5
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6