3-(2-methoxyphenoxy)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidine

• ChemBase编号: 405794
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C19H24N4O3/c1-21-8-5-9-23-14(11-21)10-16(20-23)19(24)22-12-15(13-22)26-18-7-4-3-6-17(18)25-2/h3-4,6-7,10,15H,5,8-9,11-13H2,1-2H3
• InChIKey: SQFMLOYQUMFNAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenoxy)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidine
• IUPAC传统名: 3-(2-methoxyphenoxy)-1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidine
• 别名: 2-{[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31948885
• LogD (pH = 7.4): 1.0579824
• Log P: 1.2094017
• 摩尔折射率: 109.4944 cm^3
• 极化性: 37.505924 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.8
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4