methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 647989
• 分子式: C31H30N6O4
• 平均质量: 550.6077
• 单一同位素质量: 550.23285347
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCc1cn(nc1)c1ccccc1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C31H30N6O4/c1-40-31(39)28-27(35-30(38)22-9-4-2-5-10-22)26-15-23(18-33-29(26)36(28)20-25-13-8-14-41-25)32-16-21-17-34-37(19-21)24-11-6-3-7-12-24/h2-7,9-12,15,17-19,25,32H,8,13-14,16,20H2,1H3,(H,35,38)
• InChIKey: QCGIADWGVCYNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(oxolan-2-ylmethyl)-5-{[(1-phenylpyrazol-4-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-{[(1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.804795
• LogD (pH = 7.4): 4.812397
• Log P: 4.812495
• 摩尔折射率: 158.696 cm^3
• 极化性: 59.751553 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.82
• LOG S: -9.03
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 9