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

• ChemBase编号: 607578
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H24N4O/c24-19(10-15-7-6-14-4-1-2-5-18(14)15)21-12-16-11-17-13-20-8-3-9-23(17)22-16/h1-2,4-5,11,15,20H,3,6-10,12-13H2,(H,21,24)
• InChIKey: GFUZEFVICKJHBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4759685
• LogD (pH = 7.4): 0.15252556
• Log P: 1.4096006
• 摩尔折射率: 105.4888 cm^3
• 极化性: 36.25727 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.35
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4