N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 861622
• 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)C1Oc2c(OC1)cccc2
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C20H18FN3O3/c1-13-10-22-24(11-14-5-4-6-15(21)9-14)19(13)23-20(25)18-12-26-16-7-2-3-8-17(16)27-18/h2-10,18H,11-12H2,1H3,(H,23,25)
• InChIKey: ZWCIJFFWECGNOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.289489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5082397
• LogD (pH = 7.4): 3.5028052
• Log P: 3.5083673
• 摩尔折射率: 109.1495 cm^3
• 极化性: 36.89566 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4