methyl 3-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase编号: 427181
• 分子式: C28H25N5O4
• 平均质量: 495.5292
• 单一同位素质量: 495.19065431
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)NCc1cc(C(=O)OC)cc(NC(=O)Cn3nccc3)c1)cc2)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccc3c(c2)c2ccccc2n3C)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C28H25N5O4/c1-32-24-7-4-3-6-22(24)23-15-19(8-9-25(23)32)27(35)29-16-18-12-20(28(36)37-2)14-21(13-18)31-26(34)17-33-11-5-10-30-33/h3-15H,16-17H2,1-2H3,(H,29,35)(H,31,34)
• InChIKey: XWQUEQQOLIVDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(9-methyl-9H-carbazol-3-yl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC传统名: methyl 3-{[(9-methylcarbazol-3-yl)formamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• 别名: methyl 3-({[(9-methyl-9H-carbazol-3-yl)carbonyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.840393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.456861
• LogD (pH = 7.4): 3.4569705
• Log P: 3.4569736
• 摩尔折射率: 152.2472 cm^3
• 极化性: 54.755165 Å^3
• 极化表面积: 107.25 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: 7
• 质子供体: 2
• Log P: 4.37
• LOG S: -8.11
• 极化表面积: 107.25 Å^2
• 可自由旋转的化学键: 7