methyl 3-{[(3-ethyl-1-methyl-1H-pyrazol-5-yl)formamido]methyl}-5-(furan-2-amido)benzoate

• ChemBase编号: 355598
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC
• InChI: InChI=1S/C21H22N4O5/c1-4-15-11-17(25(2)24-15)19(26)22-12-13-8-14(21(28)29-3)10-16(9-13)23-20(27)18-6-5-7-30-18/h5-11H,4,12H2,1-3H3,(H,22,26)(H,23,27)
• InChIKey: NYMDNEWVKUHFJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.447383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.107309
• LogD (pH = 7.4): 2.10704
• Log P: 2.107411
• 摩尔折射率: 122.5947 cm^3
• 极化性: 40.757343 Å^3
• 极化表面积: 115.46 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: 7
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.1
• 极化表面积: 115.46 Å^2
• 可自由旋转的化学键: 6