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

• ChemBase编号: 454487
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCNC(=O)C)c1oc(cc1)C
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O2/c1-13-6-7-18(26-13)19-15(11-21-8-9-22-14(2)25)12-24(23-19)17-5-3-4-16(20)10-17/h3-7,10,12,21H,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: WKYVKQYBNHPMJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8723672
• LogD (pH = 7.4): 0.70754826
• Log P: 2.0748615
• 摩尔折射率: 97.5825 cm^3
• 极化性: 38.58529 Å^3
• 极化表面积: 72.09 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: 2
• Log P: 2.96
• LOG S: -4.2
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 7