5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 448637
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H23N3/c1-16(2)12-4-3-11(13(16)7-12)8-19-6-5-14-15(9-19)18-10-17-14/h3,10,12-13H,4-9H2,1-2H3,(H,17,18)/t12-,13-/m0/s1
• InChIKey: LIDMHWXJGFMIKW-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.43766546
• LogD (pH = 7.4): 1.2590631
• Log P: 1.6482999
• 摩尔折射率: 78.5665 cm^3
• 极化性: 30.110228 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -2.71
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2