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

• ChemBase编号: 841020
• 分子式: C22H19F3N4O4
• 平均质量: 460.4058696
• 单一同位素质量: 460.13583977
• SMILES: c1(n(ncc1)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2cc(C(F)(F)F)ccc2)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)c1ccnn1C)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H19F3N4O4/c1-29-18(6-7-27-29)20(31)26-12-13-8-15(21(32)33-2)11-17(9-13)28-19(30)14-4-3-5-16(10-14)22(23,24)25/h3-11H,12H2,1-2H3,(H,26,31)(H,28,30)
• InChIKey: BLOBCNAHQZUHPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.311907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0930912
• LogD (pH = 7.4): 3.0931015
• Log P: 3.0931067
• 摩尔折射率: 126.9591 cm^3
• 极化性: 41.41027 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: 3.43
• LOG S: -7.33
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 6