3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 575935
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: n1(nc(cc1C)C)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H21FN4O2/c1-14-12-15(2)25(24-14)11-9-19(26)23-13-16-6-5-10-22-20(16)27-18-8-4-3-7-17(18)21/h3-8,10,12H,9,11,13H2,1-2H3,(H,23,26)
• InChIKey: IGKYPHQOSHXCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.323189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6049287
• LogD (pH = 7.4): 2.6079752
• Log P: 2.608014
• 摩尔折射率: 111.4319 cm^3
• 极化性: 37.935432 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.58
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7