N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 408430
• 分子式: C21H20FN3O4
• 平均质量: 397.3996032
• 单一同位素质量: 397.14378436
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H20FN3O4/c1-25(11-17-13-28-19-7-2-3-8-20(19)29-17)21(26)18-10-15(23-24-18)12-27-16-6-4-5-14(22)9-16/h2-10,17H,11-13H2,1H3,(H,23,24)
• InChIKey: CWYUUSSUKXIRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.085644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9653857
• LogD (pH = 7.4): 2.964525
• Log P: 2.9653978
• 摩尔折射率: 104.1315 cm^3
• 极化性: 39.399628 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.96
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6