3-methyl-N-[4-(5-methylfuran-3-amido)phenyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 466166
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3cc(oc3)C)cc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-4-9-24-11-18(14(3)23-24)20(26)22-17-7-5-16(6-8-17)21-19(25)15-10-13(2)27-12-15/h5-8,10-12H,4,9H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: GFCWHPXFSASGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[4-(5-methylfuran-3-amido)phenyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[4-(5-methylfuran-3-amido)phenyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{4-[(5-methyl-3-furoyl)amino]phenyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.259532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9352577
• LogD (pH = 7.4): 2.9353755
• Log P: 2.9353828
• 摩尔折射率: 117.5556 cm^3
• 极化性: 38.220287 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: 2.5
• LOG S: -4.01
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6