N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 525317
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1(c(c(cn1)C(NC(=O)CN(Cc1ccncc1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CN(Cc1ccncc1)C
• InChI: InChI=1S/C21H24FN5O/c1-15(25-21(28)14-26(3)13-17-7-9-23-10-8-17)20-12-24-27(16(20)2)19-6-4-5-18(22)11-19/h4-12,15H,13-14H2,1-3H3,(H,25,28)
• InChIKey: YELHCKPTMVTMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.334167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83725077
• LogD (pH = 7.4): 2.062554
• Log P: 2.160817
• 摩尔折射率: 108.0065 cm^3
• 极化性: 41.291763 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7