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

• ChemBase编号: 428649
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(C2N(Cc3c(c4ccccc4)cccc3)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H23N5/c1-27-14-19(13-26-27)23-22-21(24-16-25-22)11-12-28(23)15-18-9-5-6-10-20(18)17-7-3-2-4-8-17/h2-10,13-14,16,23H,11-12,15H2,1H3,(H,24,25)
• InChIKey: GSNGTSOOPGAXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4087932
• LogD (pH = 7.4): 3.285662
• Log P: 3.3448205
• 摩尔折射率: 123.3409 cm^3
• 极化性: 43.986477 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: 2.14
• LOG S: -2.71
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4