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

• ChemBase编号: 564901
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c12C(N(Cc3cn(nc3)c3cc(ccc3)C)CCc1[nH]cn2)C1CC1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCc2c(C1C1CC1)nc[nH]2
• InChI: InChI=1S/C20H23N5/c1-14-3-2-4-17(9-14)25-12-15(10-23-25)11-24-8-7-18-19(22-13-21-18)20(24)16-5-6-16/h2-4,9-10,12-13,16,20H,5-8,11H2,1H3,(H,21,22)
• InChIKey: LYAJRNMAJIXMCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.996895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4142464
• LogD (pH = 7.4): 2.7739003
• Log P: 2.925079
• 摩尔折射率: 100.0336 cm^3
• 极化性: 38.46983 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: 2.34
• LOG S: -3.63
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4