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

• ChemBase编号: 692510
• 分子式: C18H15Cl2N3O2
• 平均质量: 376.2366
• 单一同位素质量: 375.0541321
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)CNC(=O)c1n[nH]c(c1)COc1ccccc1)Cl
• InChI: InChI=1S/C18H15Cl2N3O2/c19-13-6-7-16(20)12(8-13)10-21-18(24)17-9-14(22-23-17)11-25-15-4-2-1-3-5-15/h1-9H,10-11H2,(H,21,24)(H,22,23)
• InChIKey: OTTBXUOEXWDVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108611
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1568565
• LogD (pH = 7.4): 4.1487565
• Log P: 4.156962
• 摩尔折射率: 98.524 cm^3
• 极化性: 37.296135 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.2
• LOG S: -4.68
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6