N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 593804
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cn1nc(c(c1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-14-15(2)21-23(16(14)3)13-19(24)22(10-5-11-25-4)12-17-6-8-18(20)9-7-17/h6-9H,5,10-13H2,1-4H3
• InChIKey: LMNPEFUHZXMAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2417629
• LogD (pH = 7.4): 2.2439826
• Log P: 2.244011
• 摩尔折射率: 108.1819 cm^3
• 极化性: 36.479733 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: 2.88
• LOG S: -4.19
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8