3-[5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase编号: 733995
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-24-19(13-18(23-24)15-6-3-2-4-7-15)21(29)25-10-5-11-26-17(14-25)12-16(22-26)8-9-20(27)28/h2-4,6-7,12-13H,5,8-11,14H2,1H3,(H,27,28)
• InChIKey: MAIZTSSHEBGXIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2-methyl-5-phenylpyrazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-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: 3.9233272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.018214047
• LogD (pH = 7.4): -1.6344378
• Log P: 1.5691772
• 摩尔折射率: 130.2496 cm^3
• 极化性: 41.76196 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.07
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5