1-[2-(2-phenylazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 861417
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1C(CC1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-14(24)21-9-5-10-23-16(13-21)12-17(20-23)19(25)22-11-8-18(22)15-6-3-2-4-7-15/h2-4,6-7,12,18H,5,8-11,13H2,1H3
• InChIKey: BBXZOLNDTBMNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-phenylazetidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-(2-phenylazetidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-acetyl-2-[(2-phenylazetidin-1-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.73434967
• LogD (pH = 7.4): 0.7343506
• Log P: 0.7343506
• 摩尔折射率: 106.2282 cm^3
• 极化性: 35.90142 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2