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

• ChemBase编号: 380200
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CC1c3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c25-20(12-16-7-6-15-4-1-2-5-19(15)16)23-10-3-11-24-18(14-23)13-17(22-24)8-9-21(26)27/h1-2,4-5,13,16H,3,6-12,14H2,(H,26,27)
• InChIKey: QJFVVUCIJHABRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• 别名: 3-[5-(2,3-dihydro-1H-inden-1-ylacetyl)-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: 3.941468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38049322
• LogD (pH = 7.4): -1.2438631
• Log P: 1.9496889
• 摩尔折射率: 113.1445 cm^3
• 极化性: 39.018997 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: 1.97
• LOG S: -3.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5