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

• ChemBase编号: 383804
• 分子式: C16H16F3N5O
• 平均质量: 351.3263496
• 单一同位素质量: 351.13069482
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(C(F)(F)F)oc(c2)C)ccn1
• Canonical SMILES: Cc1oc(c(c1)Cn1ccnc1c1nn2c(c1)CNCC2)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5O/c1-10-6-11(14(25-10)16(17,18)19)9-23-4-3-21-15(23)13-7-12-8-20-2-5-24(12)22-13/h3-4,6-7,20H,2,5,8-9H2,1H3
• InChIKey: AXCWUUZFVCSFAJ-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-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28906643
• LogD (pH = 7.4): 1.5177441
• Log P: 2.085887
• 摩尔折射率: 106.8259 cm^3
• 极化性: 31.596891 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: 0.76
• LOG S: -1.4
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 4