methyl 5-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 361129
• 分子式: C25H21FN6O4
• 平均质量: 488.4704432
• 单一同位素质量: 488.1608314
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cn(nc1)c1ccc(cc1)F)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H21FN6O4/c1-31-22(25(34)35-2)21(30-24(33)20-4-3-9-36-20)19-10-17(13-28-23(19)31)27-11-15-12-29-32(14-15)18-7-5-16(26)6-8-18/h3-10,12-14,27H,11H2,1-2H3,(H,30,33)
• InChIKey: BJTHPKYZBAJKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(furan-2-amido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-(furan-2-amido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(2-furoylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.588148
• LogD (pH = 7.4): 3.596715
• Log P: 3.5968547
• 摩尔折射率: 133.0486 cm^3
• 极化性: 49.002518 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.09
• LOG S: -7.84
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 7