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

• ChemBase编号: 536974
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C2c3c([nH]cn3)CCN2CCC)c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCCN1CCc2c(C1c1c[nH]nc1c1ccc(cc1)OC)nc[nH]2
• InChI: InChI=1S/C19H23N5O/c1-3-9-24-10-8-16-18(21-12-20-16)19(24)15-11-22-23-17(15)13-4-6-14(25-2)7-5-13/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: XXTBTXIVRUQVIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.923914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.062713
• LogD (pH = 7.4): 2.4497578
• Log P: 2.6041808
• 摩尔折射率: 98.8761 cm^3
• 极化性: 38.781963 Å^3
• 极化表面积: 69.83 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: 1.91
• LOG S: -2.28
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5