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

• ChemBase编号: 453670
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)Cn1nc(c(c1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-5-10-21(11-16-6-8-17(19)9-7-16)18(23)12-22-15(4)13(2)14(3)20-22/h5-9H,1,10-12H2,2-4H3
• InChIKey: ZNXZZZMCMPWGGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9600286
• LogD (pH = 7.4): 2.962248
• Log P: 2.9622765
• 摩尔折射率: 101.4357 cm^3
• 极化性: 33.686478 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: 3.12
• LOG S: -4.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6