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

• ChemBase编号: 841982
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1(c3ccccc3)CCCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-20(27)10-9-18-15-19-16-24(13-6-14-25(19)23-18)21(28)22(11-4-5-12-22)17-7-2-1-3-8-17/h1-3,7-8,15H,4-6,9-14,16H2,(H,26,27)
• InChIKey: YKHRJIBIAZJCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-phenylcyclopentanecarbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(1-phenylcyclopentanecarbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• 别名: 3-{5-[(1-phenylcyclopentyl)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: 3.9414647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1236217
• LogD (pH = 7.4): -0.50073457
• Log P: 2.6928177
• 摩尔折射率: 117.2312 cm^3
• 极化性: 40.932457 Å^3
• 极化表面积: 75.43 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: 2.4
• LOG S: -4.03
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5