3-(2,5-dimethoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine

• ChemBase编号: 821470
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1n2c(cc1CN1CC(c3c(ccc(c3)OC)OC)CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1nn2c(c1)CNCCC2)OC
• InChI: InChI=1S/C20H28N4O2/c1-25-18-4-5-20(26-2)19(11-18)15-6-9-23(13-15)14-16-10-17-12-21-7-3-8-24(17)22-16/h4-5,10-11,15,21H,3,6-9,12-14H2,1-2H3
• InChIKey: SXTAYMOICORYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• 别名: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]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: 1
• LogD (pH = 5.5): -3.5393167
• LogD (pH = 7.4): -0.25906274
• Log P: 1.379991
• 摩尔折射率: 114.0378 cm^3
• 极化性: 39.76941 Å^3
• 极化表面积: 51.55 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.57
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 5