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

• ChemBase编号: 371064
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1(nc(cc1C)C)c1cc(CN2C(c3c([nH]cn3)CC2)c2nc[nH]c2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN1CCc2c(C1c1nc[nH]c1)nc[nH]2)C
• InChI: InChI=1S/C21H23N7/c1-14-8-15(2)28(26-14)17-5-3-4-16(9-17)11-27-7-6-18-20(25-13-24-18)21(27)19-10-22-12-23-19/h3-5,8-10,12-13,21H,6-7,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: IKKFXNGZTWJQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.53954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.688254
• LogD (pH = 7.4): 1.8895487
• Log P: 1.9538654
• 摩尔折射率: 109.987 cm^3
• 极化性: 41.825214 Å^3
• 极化表面积: 78.42 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.65
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 4