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

• ChemBase编号: 360493
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2occc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]nc(c2)C(C)C)cc(c1)NC(=O)c1ccco1
• InChI: InChI=1S/C21H22N4O5/c1-12(2)16-10-17(25-24-16)19(26)22-11-13-7-14(21(28)29-3)9-15(8-13)23-20(27)18-5-4-6-30-18/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: PDLIDSSJEUWKEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6682205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5265884
• LogD (pH = 7.4): 2.5244496
• Log P: 2.526721
• 摩尔折射率: 111.9532 cm^3
• 极化性: 40.834274 Å^3
• 极化表面积: 126.32 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: 3
• Log P: 3.45
• LOG S: -5.72
• 极化表面积: 126.32 Å^2
• 可自由旋转的化学键: 6