7-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 605266
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1Cc2n(cnc2)CC1)C1(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C20H25N3O3/c1-25-17-6-5-15(11-18(17)26-2)20(7-3-4-8-20)19(24)22-9-10-23-14-21-12-16(23)13-22/h5-6,11-12,14H,3-4,7-10,13H2,1-2H3
• InChIKey: VBVZECDEXWCSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[1-(3,4-dimethoxyphenyl)cyclopentanecarbonyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-{[1-(3,4-dimethoxyphenyl)cyclopentyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5655049
• LogD (pH = 7.4): 2.006814
• Log P: 2.0386283
• 摩尔折射率: 98.7555 cm^3
• 极化性: 38.098576 Å^3
• 极化表面积: 56.59 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: 1.75
• LOG S: -3.29
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4