N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 556846
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N(C(=O)CCn1nccc1)(Cc1cc(F)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CCn1cccn1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O2/c1-27-20-8-6-17(7-9-20)15-24(16-18-4-2-5-19(22)14-18)21(26)10-13-25-12-3-11-23-25/h2-9,11-12,14H,10,13,15-16H2,1H3
• InChIKey: NNDLVXQNDFLHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(pyrazol-1-yl)propanamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1903534
• LogD (pH = 7.4): 3.1904867
• Log P: 3.1904883
• 摩尔折射率: 113.2658 cm^3
• 极化性: 38.90929 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: 3.31
• LOG S: -4.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8