N-(2,3-dihydro-1H-inden-2-yl)-5-(3-fluorophenoxymethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 671883
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H20FN3O2/c1-25(18-9-14-5-2-3-6-15(14)10-18)21(26)20-12-17(23-24-20)13-27-19-8-4-7-16(22)11-19/h2-8,11-12,18H,9-10,13H2,1H3,(H,23,24)
• InChIKey: SNQSPKMPWJUFHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.703555
• LogD (pH = 7.4): 3.7026901
• Log P: 3.7035673
• 摩尔折射率: 101.7623 cm^3
• 极化性: 37.98219 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5