3-[5-(cyclohex-3-en-1-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 589666
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1c([nH]c2c1CN(CC2)CC1CC=CCC1)c1cnccc1
• Canonical SMILES: C1=CCC(CC1)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C18H22N4/c1-2-5-14(6-3-1)12-22-10-8-16-17(13-22)21-18(20-16)15-7-4-9-19-11-15/h1-2,4,7,9,11,14H,3,5-6,8,10,12-13H2,(H,20,21)
• InChIKey: HOVVQQYTJZDGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(cyclohex-3-en-1-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• IUPAC传统名: 3-[5-(cyclohex-3-en-1-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine
• 别名: 5-(cyclohex-3-en-1-ylmethyl)-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.966182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41190296
• LogD (pH = 7.4): 1.4254193
• Log P: 2.168292
• 摩尔折射率: 100.1371 cm^3
• 极化性: 34.70325 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3