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

• ChemBase编号: 817613
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O=C(Nc1cccc2c1CCC2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N4O/c24-19(21-18-7-2-5-14-4-1-6-17(14)18)9-8-15-12-16-13-20-10-3-11-23(16)22-15/h2,5,7,12,20H,1,3-4,6,8-11,13H2,(H,21,24)
• InChIKey: XKARFMKLGYGMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-4-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(2,3-dihydro-1H-inden-4-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

Provided by Chembridge

• LOG S: -3.17
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.88

JChem

• 摩尔折射率: 107.6266 cm^3
• 极化性: 36.17023 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.2592325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.72972494
• LogD (pH = 7.4): 0.8917011
• Log P: 2.166111