N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 559368
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(C(=O)N(Cc2cc(F)ccc2)C(COC)C)n(ncc1)C
• Canonical SMILES: COCC(N(C(=O)c1ccnn1C)Cc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-12(11-22-3)20(10-13-5-4-6-14(17)9-13)16(21)15-7-8-18-19(15)2/h4-9,12H,10-11H2,1-3H3
• InChIKey: POJBGLRSNVNKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methylpyrazole-3-carboxamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8558593
• LogD (pH = 7.4): 1.8558738
• Log P: 1.855874
• 摩尔折射率: 94.002 cm^3
• 极化性: 30.926788 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6