N-[(2,4-dichlorophenyl)methyl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 322470
• 分子式: C18H23Cl2N3O
• 平均质量: 368.30072
• 单一同位素质量: 367.12181773
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc(cc1Cl)Cl)C)CC(C)C
• InChI: InChI=1S/C18H23Cl2N3O/c1-5-23-17(10-15(21-23)8-12(2)3)18(24)22(4)11-13-6-7-14(19)9-16(13)20/h6-7,9-10,12H,5,8,11H2,1-4H3
• InChIKey: MYPRMATVAMAPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichlorophenyl)methyl]-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,4-dichlorophenyl)methyl]-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-(2,4-dichlorobenzyl)-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4718847
• LogD (pH = 7.4): 4.4719625
• Log P: 4.4719634
• 摩尔折射率: 111.0495 cm^3
• 极化性: 37.899757 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: 3.56
• LOG S: -4.93
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6