N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 666679
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)c([nH]nc1C)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1c(C)n[nH]c1C)CC1CCCO1
• InChI: InChI=1S/C18H22FN3O2/c1-12-17(13(2)21-20-12)18(23)22(11-16-4-3-9-24-16)10-14-5-7-15(19)8-6-14/h5-8,16H,3-4,9-11H2,1-2H3,(H,20,21)
• InChIKey: YEMCNYMKXAMNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-3,5-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1914566
• LogD (pH = 7.4): 2.1921048
• Log P: 2.1921177
• 摩尔折射率: 91.4421 cm^3
• 极化性: 33.798695 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: 2.94
• LOG S: -4.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5