1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 774850
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1ccc(F)cc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nn(c1C)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-5-11-21(12-15-7-9-16(19)10-8-15)18(23)17-13(3)20-22(6-2)14(17)4/h5,7-10H,1,6,11-12H2,2-4H3
• InChIKey: SPRJUYQDZVPIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-fluorophenyl)methyl]-3,5-dimethyl-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-1-ethyl-N-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9848084
• LogD (pH = 7.4): 2.985257
• Log P: 2.9852626
• 摩尔折射率: 102.3147 cm^3
• 极化性: 33.4767 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: 3.41
• LOG S: -4.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6