1-ethyl-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 403033
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1cc(OC)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1ccn(n1)CC)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-3-26-14-12-21(24-26)22(27)25(13-11-17-7-9-19(23)10-8-17)16-18-5-4-6-20(15-18)28-2/h4-10,12,14-15H,3,11,13,16H2,1-2H3
• InChIKey: UKSOXUNLIWHURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-N-[(3-methoxyphenyl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[2-(4-fluorophenyl)ethyl]-N-(3-methoxybenzyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1643934
• LogD (pH = 7.4): 4.164395
• Log P: 4.164395
• 摩尔折射率: 118.8696 cm^3
• 极化性: 40.466125 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.27
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8