N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 698796
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H19N5O3/c1-12-3-8-18(28-12)16-9-17(24-23-16)20(26)21-10-14-11-22-25-19(14)13-4-6-15(27-2)7-5-13/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: KCCUVYUHPJMNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.691308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.468288
• LogD (pH = 7.4): 2.447576
• Log P: 2.4686925
• 摩尔折射率: 105.4302 cm^3
• 极化性: 41.269157 Å^3
• 极化表面积: 108.83 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: 5
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 108.83 Å^2
• 可自由旋转的化学键: 6