N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide

• ChemBase编号: 683060
• 分子式: C15H18ClN3O3
• 平均质量: 323.77472
• 单一同位素质量: 323.10366913
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H18ClN3O3/c1-9-14(16)10(2)19(18-9)7-6-17-15(21)11-4-5-12(20)13(8-11)22-3/h4-5,8,20H,6-7H2,1-3H3,(H,17,21)
• InChIKey: BBCZXYYJHIHUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-hydroxy-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 8.960931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7502
• LogD (pH = 7.4): 1.7391871
• Log P: 1.7508827
• 摩尔折射率: 96.0156 cm^3
• 极化性: 31.865034 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5