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

• ChemBase编号: 584975
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14-5-3-6-17(9-14)27-18-12-23(13-18)20(26)19-10-16-11-22(15(2)25)7-4-8-24(16)21-19/h3,5-6,9-10,18H,4,7-8,11-13H2,1-2H3
• InChIKey: OTCGNQFCXHVIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-methylphenoxy)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-(3-methylphenoxy)azetidine-1-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}ethanone
• 别名: 5-acetyl-2-{[3-(3-methylphenoxy)azetidin-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): 1.1073878
• LogD (pH = 7.4): 1.1073887
• Log P: 1.1073887
• 摩尔折射率: 112.3436 cm^3
• 极化性: 38.36389 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3