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

• ChemBase编号: 601059
• 分子式: C16H16F3N7
• 平均质量: 363.3403496
• 单一同位素质量: 363.14192821
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(C(F)(F)F)cc(n2)C)ccn1
• Canonical SMILES: Cc1nc(Cn2ccnc2c2cc3n(n2)CCNC3)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N7/c1-10-6-13(16(17,18)19)23-14(22-10)9-25-4-3-21-15(25)12-7-11-8-20-2-5-26(11)24-12/h3-4,6-7,20H,2,5,8-9H2,1H3
• InChIKey: JGBIFWJEBSNOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-methyl-2-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-6-(trifluoromethyl)pyrimidine
• 别名: 2-(1-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59317654
• LogD (pH = 7.4): 1.2238247
• Log P: 1.7920814
• 摩尔折射率: 109.6798 cm^3
• 极化性: 32.92793 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.9
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4