1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-5-methylphenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 673029
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c2c(c3nc4c([nH]3)CCNC4)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C18H21N5/c1-11-4-5-14(17(8-11)23-13(3)9-12(2)22-23)18-20-15-6-7-19-10-16(15)21-18/h4-5,8-9,19H,6-7,10H2,1-3H3,(H,20,21)
• InChIKey: IQHPEWWMJJKMSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.112905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38025922
• LogD (pH = 7.4): 1.348147
• Log P: 2.1807263
• 摩尔折射率: 103.2818 cm^3
• 极化性: 36.045757 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.79
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2