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

• ChemBase编号: 848004
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5O2/c1-26-18-6-3-5-15(19(18)27-2)7-11-24-12-9-22-20(24)17-13-16-14-21-8-4-10-25(16)23-17/h3,5-6,9,12-13,21H,4,7-8,10-11,14H2,1-2H3
• InChIKey: ZJPJRFFHFJLVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3-dimethoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[2-(2,3-dimethoxyphenyl)ethyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[2-(2,3-dimethoxyphenyl)ethyl]-1H-imidazol-2-yl}-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): -1.1054236
• LogD (pH = 7.4): 0.5321527
• Log P: 1.9815091
• 摩尔折射率: 125.8584 cm^3
• 极化性: 40.463676 Å^3
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.48
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 6