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

• ChemBase编号: 531634
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(ncc(c1C)CN1C(c2c([nH]cn2)CC1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cnn(c1C)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5O/c1-4-19-20-18(21-13-22-20)9-10-24(19)12-15-11-23-25(14(15)2)16-5-7-17(26-3)8-6-16/h5-8,11,13,19H,4,9-10,12H2,1-3H3,(H,21,22)
• InChIKey: DWVLULFVPOQMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-ethyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-(4-methoxyphenyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 4-({4-ethyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1-(4-methoxyphenyl)-5-methylpyrazole
• 别名: 4-ethyl-5-{[1-(4-methoxyphenyl)-5-methyl-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: 13.000453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9890514
• LogD (pH = 7.4): 2.3870602
• Log P: 2.552301
• 摩尔折射率: 103.9359 cm^3
• 极化性: 39.85815 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 2.42
• LOG S: -2.82
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5