5-methyl-N-{4-[2-methyl-3-(1H-pyrazol-1-yl)propanamido]phenyl}furan-3-carboxamide

• ChemBase编号: 676636
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C(Cn3nccc3)C)cc2)cc(oc1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)Nc1ccc(cc1)NC(=O)c1coc(c1)C
• InChI: InChI=1S/C19H20N4O3/c1-13(11-23-9-3-8-20-23)18(24)21-16-4-6-17(7-5-16)22-19(25)15-10-14(2)26-12-15/h3-10,12-13H,11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NJMFUNZHFXUPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[2-methyl-3-(1H-pyrazol-1-yl)propanamido]phenyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[2-methyl-3-(pyrazol-1-yl)propanamido]phenyl}furan-3-carboxamide
• 别名: 5-methyl-N-(4-{[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]amino}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.386332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5249476
• LogD (pH = 7.4): 2.525076
• Log P: 2.5250816
• 摩尔折射率: 111.7938 cm^3
• 极化性: 36.55724 Å^3
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.44
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6