4-{5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1H-pyrazole

• ChemBase编号: 377810
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(C2N(Cc3n(ccn3)CC)CCc3c2nc[nH]3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1c[nH]nc1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H23N7/c1-2-27-11-9-22-18(27)13-28-10-8-17-20(24-14-23-17)21(28)16-12-25-26-19(16)15-6-4-3-5-7-15/h3-7,9,11-12,14,21H,2,8,10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: VSGLLJPXRYUZJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1H-pyrazole
• IUPAC传统名: 4-{5-[(1-ethylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3-phenyl-1H-pyrazole
• 别名: 5-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.921938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8453339
• LogD (pH = 7.4): 2.0804589
• Log P: 2.1421752
• 摩尔折射率: 109.68 cm^3
• 极化性: 42.59352 Å^3
• 极化表面积: 78.42 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: 2
• Log P: 1.6
• LOG S: -2.28
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 5