1-{2-[3-(piperidin-1-yl)azetidine-1-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethan-1-one

• ChemBase编号: 327987
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(C1)N1CCCCC1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-14(24)21-8-5-9-23-15(11-21)10-17(19-23)18(25)22-12-16(13-22)20-6-3-2-4-7-20/h10,16H,2-9,11-13H2,1H3
• InChIKey: MGPDLADYBGIJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(piperidin-1-yl)azetidine-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-[3-(piperidin-1-yl)azetidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-[(3-piperidin-1-ylazetidin-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0524523
• LogD (pH = 7.4): -0.47004193
• Log P: -0.18107156
• 摩尔折射率: 106.9113 cm^3
• 极化性: 36.334335 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.34
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 2