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

• ChemBase编号: 556390
• 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)COc1c(F)cccc1
• Canonical SMILES: O=C(N(C1Cc2c(C1)cccc2)C)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c1-25(17-10-14-6-2-3-7-15(14)11-17)21(26)19-12-16(23-24-19)13-27-20-9-5-4-8-18(20)22/h2-9,12,17H,10-11,13H2,1H3,(H,23,24)
• InChIKey: LSDXTFYSZIRYQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.703555
• LogD (pH = 7.4): 3.70269
• Log P: 3.7035673
• 摩尔折射率: 101.7623 cm^3
• 极化性: 37.98252 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: 2.22
• LOG S: -3.76
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5