3-(5-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 488797
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1C(c2c(nc[nH]2)CC1)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCc2c(C1c1cccnc1)[nH]cn2
• InChI: InChI=1S/C22H21FN6O/c1-30-16-4-5-17(18(23)9-16)20-15(11-27-28-20)12-29-8-6-19-21(26-13-25-19)22(29)14-3-2-7-24-10-14/h2-5,7,9-11,13,22H,6,8,12H2,1H3,(H,25,26)(H,27,28)
• InChIKey: DRBPNIHYNPCJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 3-(5-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.464217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3971144
• LogD (pH = 7.4): 2.353758
• Log P: 2.399217
• 摩尔折射率: 112.0345 cm^3
• 极化性: 43.434864 Å^3
• 极化表面积: 82.72 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.68
• 极化表面积: 82.72 Å^2
• 可自由旋转的化学键: 4