N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-(1H-pyrazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 728328
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: n1(ncc(c1)CN(C(=O)c1oc(cc1)Cn1nccc1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1ccc(o1)Cn1cccn1)C
• InChI: InChI=1S/C20H18FN5O2/c1-24(12-15-11-23-26(13-15)17-5-3-16(21)4-6-17)20(27)19-8-7-18(28-19)14-25-10-2-9-22-25/h2-11,13H,12,14H2,1H3
• InChIKey: BMLLOWLYTRYXOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3566632
• LogD (pH = 7.4): 2.3568108
• Log P: 2.3568127
• 摩尔折射率: 113.9049 cm^3
• 极化性: 38.238503 Å^3
• 极化表面积: 69.09 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: 0
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 6