N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 315192
• 分子式: C22H28FN3O
• 平均质量: 369.4756232
• 单一同位素质量: 369.22164075
• SMILES: n1(nccc1CCC(=O)N(Cc1ccc(F)cc1)CCC1=CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1ccnn1C)CCC1=CCCCC1
• InChI: InChI=1S/C22H28FN3O/c1-25-21(13-15-24-25)11-12-22(27)26(16-14-18-5-3-2-4-6-18)17-19-7-9-20(23)10-8-19/h5,7-10,13,15H,2-4,6,11-12,14,16-17H2,1H3
• InChIKey: NDKKDZWURFSNPB-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]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-fluorobenzyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8303006
• LogD (pH = 7.4): 3.8304183
• Log P: 3.8304198
• 摩尔折射率: 118.6191 cm^3
• 极化性: 40.473774 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.2
• LOG S: -5.48
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8