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

• ChemBase编号: 475088
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: n1(nc(cc1C)C)c1cc(CN2Cc3n(nc(c3)CCC(=O)O)CCC2)ccc1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C22H27N5O2/c1-16-11-17(2)27(23-16)20-6-3-5-18(12-20)14-25-9-4-10-26-21(15-25)13-19(24-26)7-8-22(28)29/h3,5-6,11-13H,4,7-10,14-15H2,1-2H3,(H,28,29)
• InChIKey: YJUPKRDGAZTTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-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: 3.9398367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4379656
• LogD (pH = 7.4): -0.64731896
• Log P: -0.43967855
• 摩尔折射率: 124.4783 cm^3
• 极化性: 43.282333 Å^3
• 极化表面积: 76.18 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: 1.98
• LOG S: -5.83
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6