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

• ChemBase编号: 368710
• 分子式: C22H19F3N4O4
• 平均质量: 460.4058696
• 单一同位素质量: 460.13583977
• SMILES: C(c1cc(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)Cn3nccc3)c2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2)C(F)(F)F)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C22H19F3N4O4/c1-33-21(32)16-8-14(9-18(11-16)28-19(30)13-29-7-3-6-27-29)12-26-20(31)15-4-2-5-17(10-15)22(23,24)25/h2-11H,12-13H2,1H3,(H,26,31)(H,28,30)
• InChIKey: HSFKLKYHEIQBOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.834603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9933937
• LogD (pH = 7.4): 2.993503
• Log P: 2.993506
• 摩尔折射率: 125.91 cm^3
• 极化性: 41.498684 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: 3.56
• LOG S: -7.13
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 7