N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 564147
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCC2=CCCCC2)n(ncc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccnn1C)CCC1=CCCCC1
• InChI: InChI=1S/C20H24FN3O/c1-23-19(11-13-22-23)20(25)24(14-12-16-5-3-2-4-6-16)15-17-7-9-18(21)10-8-17/h5,7-11,13H,2-4,6,12,14-15H2,1H3
• InChIKey: VIROUINBNUQLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methylpyrazole-3-carboxamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5615785
• LogD (pH = 7.4): 3.561593
• Log P: 3.5615933
• 摩尔折射率: 109.8127 cm^3
• 极化性: 36.587627 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.22
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6