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

• ChemBase编号: 475835
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-5-3-6-22(18(17)2)25-13-9-20(10-14-25)26-11-4-12-27-21(16-26)15-19(24-27)7-8-23(28)29/h3,5-6,15,20H,4,7-14,16H2,1-2H3,(H,28,29)
• InChIKey: DDWYMCSYJWZVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[1-(2,3-dimethylphenyl)piperidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-{5-[1-(2,3-dimethylphenyl)-4-piperidinyl]-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: 3.5986729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30167192
• LogD (pH = 7.4): 0.29349712
• Log P: 0.3172628
• 摩尔折射率: 127.7948 cm^3
• 极化性: 43.99244 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.47
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5