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

• ChemBase编号: 857714
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c1-13-10-22-24(11-15-3-2-4-16(21)7-15)20(13)23-19(25)9-14-5-6-17-18(8-14)27-12-26-17/h2-8,10H,9,11-12H2,1H3,(H,23,25)
• InChIKey: QWVHQYKXGKVENV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5662167
• LogD (pH = 7.4): 3.566276
• Log P: 3.566277
• 摩尔折射率: 109.4367 cm^3
• 极化性: 36.890007 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.86
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5