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

• ChemBase编号: 629267
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1oc(cc1)Oc1ccccc1)C
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H20N4O3/c1-15(18-14-24-26(16(18)2)20-10-6-7-13-23-20)25-22(27)19-11-12-21(29-19)28-17-8-4-3-5-9-17/h3-15H,1-2H3,(H,25,27)
• InChIKey: LIEJWPUKWXRXCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5004733
• LogD (pH = 7.4): 3.5005984
• Log P: 3.5006
• 摩尔折射率: 108.6175 cm^3
• 极化性: 40.91712 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: 4.0
• LOG S: -5.86
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6