methyl 3-(pyridine-4-amido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 556245
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2ccncc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc3c2CCCC3)cc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C23H23N5O4/c1-32-23(31)16-10-14(11-17(12-16)26-21(29)15-6-8-24-9-7-15)13-25-22(30)20-18-4-2-3-5-19(18)27-28-20/h6-12H,2-5,13H2,1H3,(H,25,30)(H,26,29)(H,27,28)
• InChIKey: IAPQQMVMHMVEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(pyridine-4-amido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(pyridine-4-amido)-5-[(4,5,6,7-tetrahydro-2H-indazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-(isonicotinoylamino)-5-{[(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.337453
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.199737
• LogD (pH = 7.4): 2.200027
• Log P: 2.20008
• 摩尔折射率: 120.6709 cm^3
• 极化性: 44.067513 Å^3
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.11
• LOG S: -6.11
• 极化表面积: 126.07 Å^2
• 可自由旋转的化学键: 6