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

• ChemBase编号: 395183
• 分子式: C20H19FN6O2
• 平均质量: 394.4022632
• 单一同位素质量: 394.1553521
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c1)c1cc(c(cc1)N)F
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1ncc(c1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C20H19FN6O2/c1-13-2-4-16(29-13)11-27-19(6-7-23-27)25-20(28)12-26-10-15(9-24-26)14-3-5-18(22)17(21)8-14/h2-10H,11-12,22H2,1H3,(H,25,28)
• InChIKey: SFRSARJHUKXSHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7756107
• LogD (pH = 7.4): 1.7758209
• Log P: 1.7758245
• 摩尔折射率: 129.6862 cm^3
• 极化性: 40.173206 Å^3
• 极化表面积: 103.9 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: 2
• Log P: 2.23
• LOG S: -3.98
• 极化表面积: 103.9 Å^2
• 可自由旋转的化学键: 6