1-ethyl-6-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole

• ChemBase编号: 655062
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: c12C(N(Cc3cc4n(ccc4cc3)CC)CCc1[nH]cn2)c1cnccc1
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H23N5/c1-2-26-10-7-17-6-5-16(12-20(17)26)14-27-11-8-19-21(25-15-24-19)22(27)18-4-3-9-23-13-18/h3-7,9-10,12-13,15,22H,2,8,11,14H2,1H3,(H,24,25)
• InChIKey: XFBMRCOKVSLNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}indole
• 别名: 5-[(1-ethyl-1H-indol-6-yl)methyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7760932
• LogD (pH = 7.4): 2.6705532
• Log P: 2.7313087
• 摩尔折射率: 107.8762 cm^3
• 极化性: 42.365746 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.04
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4