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

• ChemBase编号: 637509
• 分子式: C20H21FN6
• 平均质量: 364.4193432
• 单一同位素质量: 364.18117292
• SMILES: c1(C2N(Cc3[nH]c4c(c3C)cc(cc4)F)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCc2c(C1c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C20H21FN6/c1-12-15-7-14(21)3-4-16(15)25-18(12)10-27-6-5-17-19(23-11-22-17)20(27)13-8-24-26(2)9-13/h3-4,7-9,11,20,25H,5-6,10H2,1-2H3,(H,22,23)
• InChIKey: XLGLWHHLYQWRBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93763
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.528235
• LogD (pH = 7.4): 2.3222935
• Log P: 2.3724816
• 摩尔折射率: 114.4263 cm^3
• 极化性: 39.588345 Å^3
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -1.63
• 极化表面积: 65.53 Å^2
• 可自由旋转的化学键: 3