N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 771356
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nc2n(c1)CCNC2)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H21F3N6O/c1-10(8-25-13(16(17,18)19)5-11(2)23-25)6-21-15(26)12-9-24-4-3-20-7-14(24)22-12/h5,9-10,20H,3-4,6-8H2,1-2H3,(H,21,26)
• InChIKey: GRYZNYXIXHLIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.314852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.41478434
• LogD (pH = 7.4): 0.63559943
• Log P: 0.6966929
• 摩尔折射率: 100.8355 cm^3
• 极化性: 32.98498 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6