5-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 339052
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1oc(cc1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C23H22N4O3/c1-15(19-14-25-27(16(19)2)22-6-4-5-13-24-22)26-23(28)21-12-11-20(30-21)17-7-9-18(29-3)10-8-17/h4-15H,1-3H3,(H,26,28)
• InChIKey: CTOFLJSTFTXCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.567491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3204503
• LogD (pH = 7.4): 3.3205755
• Log P: 3.3205771
• 摩尔折射率: 114.6003 cm^3
• 极化性: 44.04494 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.71
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5