N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 644467
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(c(n(nc1)CCC)C)C(=O)N(CCOc1cc(Cl)ccc1)CC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CCOc1cccc(c1)Cl)CC
• InChI: InChI=1S/C18H24ClN3O2/c1-4-9-22-14(3)17(13-20-22)18(23)21(5-2)10-11-24-16-8-6-7-15(19)12-16/h6-8,12-13H,4-5,9-11H2,1-3H3
• InChIKey: MFPRPBXFWVPRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(3-chlorophenoxy)ethyl]-N-ethyl-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3828483
• LogD (pH = 7.4): 3.3828917
• Log P: 3.3828921
• 摩尔折射率: 108.3611 cm^3
• 极化性: 36.702633 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8