4-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 757790
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1nn(c(c1Cl)C)C)O
• InChI: InChI=1S/C16H20ClN3O4/c1-10-14(17)15(19-20(10)2)16(22)18-8-11(21)9-24-13-6-4-5-12(7-13)23-3/h4-7,11,21H,8-9H2,1-3H3,(H,18,22)
• InChIKey: LIOCGVYJCSEOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,5-dimethylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,5-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5209208
• LogD (pH = 7.4): 1.5208881
• Log P: 1.520922
• 摩尔折射率: 101.4969 cm^3
• 极化性: 34.450016 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7