1-ethyl-2-({4-[4-(1H-imidazol-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 536729
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(n2cncc2)cc1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1ccc(cc1)n1cncc1)nc[nH]2
• InChI: InChI=1S/C21H23N7/c1-2-26-12-9-23-19(26)13-27-10-7-18-20(25-14-24-18)21(27)16-3-5-17(6-4-16)28-11-8-22-15-28/h3-6,8-9,11-12,14-15,21H,2,7,10,13H2,1H3,(H,24,25)
• InChIKey: GONPSCLRXUYNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-({4-[4-(1H-imidazol-1-yl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-ethyl-2-({4-[4-(imidazol-1-yl)phenyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-[4-(1H-imidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.93892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21085188
• LogD (pH = 7.4): 1.472206
• Log P: 1.5680801
• 摩尔折射率: 119.1768 cm^3
• 极化性: 41.91269 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.08
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5