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

• ChemBase编号: 476562
• 分子式: C17H18F3N5O
• 平均质量: 365.3529296
• 单一同位素质量: 365.14634488
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2c(C(F)(F)F)oc(c2)C)ccn1
• Canonical SMILES: Cc1oc(c(c1)Cn1ccnc1c1nn2c(c1)CNCCC2)C(F)(F)F
• InChI: InChI=1S/C17H18F3N5O/c1-11-7-12(15(26-11)17(18,19)20)10-24-6-4-22-16(24)14-8-13-9-21-3-2-5-25(13)23-14/h4,6-8,21H,2-3,5,9-10H2,1H3
• InChIKey: MJQHXINNYWUBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93445444
• LogD (pH = 7.4): 0.6966501
• Log P: 2.1458468
• 摩尔折射率: 111.6913 cm^3
• 极化性: 33.412754 Å^3
• 极化表面积: 60.81 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: 1
• Log P: 1.15
• LOG S: -1.84
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 4