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

• ChemBase编号: 531755
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nn2c(c1)CN(Cc1cc(c(cc1C)OC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-12-21(28-3)17(2)11-18(16)14-24-7-6-10-26-19(15-24)13-20(23-26)22(27)25-8-4-5-9-25/h11-13H,4-10,14-15H2,1-3H3
• InChIKey: HVIQHCDFPZZZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine
• 别名: 5-(4-methoxy-2,5-dimethylbenzyl)-2-(pyrrolidin-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.209085
• LogD (pH = 7.4): 2.650897
• Log P: 2.8342235
• 摩尔折射率: 123.477 cm^3
• 极化性: 42.176277 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.15
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4