methyl 3-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 343420
• 分子式: C24H23F3N4O4
• 平均质量: 488.4590296
• 单一同位素质量: 488.1671399
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)CCn2nc(cc2)C)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCn2ccc(n2)C)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4O4/c1-15-6-8-31(30-15)9-7-21(32)28-14-16-10-18(23(34)35-2)13-20(11-16)29-22(33)17-4-3-5-19(12-17)24(25,26)27/h3-6,8,10-13H,7,9,14H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: QKKYHCTVIBYUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(3-methyl-1H-pyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-{[3-(3-methylpyrazol-1-yl)propanamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-({[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.314084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.360814
• LogD (pH = 7.4): 3.3618703
• Log P: 3.361889
• 摩尔折射率: 135.2009 cm^3
• 极化性: 45.238842 Å^3
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.57
• LOG S: -7.37
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 8