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

• ChemBase编号: 585423
• 分子式: C17H21ClFN3O2
• 平均质量: 353.8189432
• 单一同位素质量: 353.13063283
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)C(COC)C)c(cn(n1)CC)Cl
• Canonical SMILES: COCC(N(C(=O)c1nn(cc1Cl)CC)Cc1ccccc1F)C
• InChI: InChI=1S/C17H21ClFN3O2/c1-4-21-10-14(18)16(20-21)17(23)22(12(2)11-24-3)9-13-7-5-6-8-15(13)19/h5-8,10,12H,4,9,11H2,1-3H3
• InChIKey: XSNIBXURFVPHNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-[(2-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-(2-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-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): 3.2825756
• LogD (pH = 7.4): 3.2825758
• Log P: 3.2825758
• 摩尔折射率: 103.3059 cm^3
• 极化性: 34.722984 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7