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

• ChemBase编号: 510735
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H25N5O2/c27-21(28)8-7-19-13-20-16-24(10-4-12-26(20)23-19)14-17-5-1-2-6-18(17)15-25-11-3-9-22-25/h1-3,5-6,9,11,13H,4,7-8,10,12,14-16H2,(H,27,28)
• InChIKey: JRVKOWLQHXRYCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• 别名: 3-{5-[2-(1H-pyrazol-1-ylmethyl)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: 3.8917315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69583267
• LogD (pH = 7.4): -0.9241366
• Log P: -0.69938046
• 摩尔折射率: 129.8914 cm^3
• 极化性: 40.848076 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.8
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7