N-[(2-chloro-6-fluorophenyl)methyl]-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 669246
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1C)CC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H19ClFN3O/c1-4-14-10(3)15(20-19-14)16(22)21(5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: JELFJVXSTBSMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N,5-diethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.691755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6686654
• LogD (pH = 7.4): 3.6687553
• Log P: 3.6687784
• 摩尔折射率: 87.1367 cm^3
• 极化性: 32.04816 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5