methyl 3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]-5-propanamidobenzoate

• ChemBase编号: 331868
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)CC)c2)cc1
• Canonical SMILES: CCC(=O)Nc1cc(CNC(=O)c2ccc(cc2)Cn2nc(cc2C)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C25H28N4O4/c1-5-23(30)27-22-12-19(11-21(13-22)25(32)33-4)14-26-24(31)20-8-6-18(7-9-20)15-29-17(3)10-16(2)28-29/h6-13H,5,14-15H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: NRSFEMUJRFGGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}formamido)methyl]-5-propanamidobenzoate
• IUPAC传统名: methyl 3-[({4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}formamido)methyl]-5-propanamidobenzoate
• 别名: methyl 3-[({4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}amino)methyl]-5-(propionylamino)benzoate

理论计算性质

JChem

• Acid pKa: 13.69284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.194255
• LogD (pH = 7.4): 3.1969879
• Log P: 3.1970232
• 摩尔折射率: 139.4181 cm^3
• 极化性: 47.43086 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -7.49
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7