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

• ChemBase编号: 426804
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c12C(C(=O)NCC3(c4cc(F)ccc4)CCOCC3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O2/c20-14-3-1-2-13(10-14)19(5-8-26-9-6-19)11-22-18(25)17-16-15(4-7-21-17)23-12-24-16/h1-3,10,12,17,21H,4-9,11H2,(H,22,25)(H,23,24)
• InChIKey: MKROTGALJRJIPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.87876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.52630776
• LogD (pH = 7.4): 0.613141
• Log P: 0.71312976
• 摩尔折射率: 95.7381 cm^3
• 极化性: 36.72869 Å^3
• 极化表面积: 79.04 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: 3
• Log P: -0.23
• LOG S: -2.93
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4