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

• ChemBase编号: 363816
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(nn2c(c1)CN(Cc1c(cc(cc1)OC)OC)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H28N4O4/c1-27-18-5-4-16(20(13-18)28-2)14-23-6-3-7-25-17(15-23)12-19(22-25)21(26)24-8-10-29-11-9-24/h4-5,12-13H,3,6-11,14-15H2,1-2H3
• InChIKey: SDGJDDKEWDAKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2,4-dimethoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• IUPAC传统名: 4-{5-[(2,4-dimethoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• 别名: 5-(2,4-dimethoxybenzyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.16974053
• LogD (pH = 7.4): 0.99285036
• Log P: 1.0254115
• 摩尔折射率: 121.3913 cm^3
• 极化性: 41.88756 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.15
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 5