N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 651922
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(ccn1C(C)C)C(=O)NCCOc1c(Cl)cccc1C
• Canonical SMILES: CC(n1ccc(n1)C(=O)NCCOc1c(C)cccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11(2)20-9-7-14(19-20)16(21)18-8-10-22-15-12(3)5-4-6-13(15)17/h4-7,9,11H,8,10H2,1-3H3,(H,18,21)
• InChIKey: GZJGKLGWUCESMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-isopropylpyrazole-3-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-isopropyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.142903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.39617
• LogD (pH = 7.4): 3.396171
• Log P: 3.396171
• 摩尔折射率: 98.1301 cm^3
• 极化性: 33.054836 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.6
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6