7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 370269
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2n(cnc2)CC1)c1sccc1
• Canonical SMILES: O=C(C1(CC1(C)C)c1cccs1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H19N3OS/c1-15(2)10-16(15,13-4-3-7-21-13)14(20)18-5-6-19-11-17-8-12(19)9-18/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: KJEAYVWSWOMBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• LogD (pH = 5.5): 1.4916577
• LogD (pH = 7.4): 1.9329668
• Log P: 1.9647813
• 摩尔折射率: 82.5407 cm^3
• 极化性: 31.718794 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 1.6
• LOG S: -2.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0