5-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 724130
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: c12c([nH]cn1)CCN(C2)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H23N3/c1-12(2)14-5-3-13(4-6-14)9-19-8-7-15-16(10-19)18-11-17-15/h3,11,14H,1,4-10H2,2H3,(H,17,18)/t14-/m1/s1
• InChIKey: LQXINOCMRPFFSE-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.16
• LOG S: -2.77
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 80.3245 cm^3
• 极化性: 30.60943 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.044276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11450744
• LogD (pH = 7.4): 1.6133178
• Log P: 2.066451