N-[(2,3-dichlorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 495136
• 分子式: C15H17Cl2N3O
• 平均质量: 326.22098
• 单一同位素质量: 325.07486754
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(c(Cl)ccc1)Cl
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O/c1-9(2)12-7-13(20(3)19-12)15(21)18-8-10-5-4-6-11(16)14(10)17/h4-7,9H,8H2,1-3H3,(H,18,21)
• InChIKey: RQPKXYVNFDDKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dichlorophenyl)methyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,3-dichlorophenyl)methyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(2,3-dichlorobenzyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.325641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.702802
• LogD (pH = 7.4): 3.702877
• Log P: 3.7028782
• 摩尔折射率: 96.8291 cm^3
• 极化性: 32.427032 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4