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

• ChemBase编号: 501903
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCC3)c2)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)n2nc(cc2C)C)cc(c1)NC(=O)C1CCC1
• InChI: InChI=1S/C26H28N4O4/c1-16-10-17(2)30(29-16)23-9-5-8-20(14-23)24(31)27-15-18-11-21(26(33)34-3)13-22(12-18)28-25(32)19-6-4-7-19/h5,8-14,19H,4,6-7,15H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: QOMCORNZWLNFAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6530237
• LogD (pH = 7.4): 3.6543207
• Log P: 3.6543374
• 摩尔折射率: 131.6371 cm^3
• 极化性: 49.29308 Å^3
• 极化表面积: 102.32 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: 6
• 质子供体: 2
• Log P: 4.26
• LOG S: -8.07
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7