N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 640369
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c12C(C(=O)NCc3c(C(F)(F)F)oc(c3)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4O2/c1-7-4-8(12(23-7)14(15,16)17)5-19-13(22)11-10-9(2-3-18-11)20-6-21-10/h4,6,11,18H,2-3,5H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SKAHJQMCHHGNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.098994
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7401418
• LogD (pH = 7.4): 0.39899585
• Log P: 0.49896574
• 摩尔折射率: 75.862 cm^3
• 极化性: 27.806849 Å^3
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -2.9
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 4