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

• ChemBase编号: 728824
• 分子式: C22H21FN6
• 平均质量: 388.4407432
• 单一同位素质量: 388.18117292
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCc2c(C1c1ccncc1)[nH]cn2
• InChI: InChI=1S/C22H21FN6/c1-28-12-16(20(27-28)17-4-2-3-5-18(17)23)13-29-11-8-19-21(26-14-25-19)22(29)15-6-9-24-10-7-15/h2-7,9-10,12,14,22H,8,11,13H2,1H3,(H,25,26)
• InChIKey: RWOUKZONYJECIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.65438
• LogD (pH = 7.4): 2.6341827
• Log P: 2.6805642
• 摩尔折射率: 120.7873 cm^3
• 极化性: 42.680965 Å^3
• 极化表面积: 62.63 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.45
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4