N-[3-(2,6-dimethylphenoxy)propyl]-N,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 583104
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(CCCOc2c(cccc2C)C)C)c(n[nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C17H23N3O2/c1-12-7-5-8-13(2)16(12)22-10-6-9-20(4)17(21)15-11-18-19-14(15)3/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,19)
• InChIKey: XLTDMJJQCUQHGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N,3-dimethyl-1H-pyrazole-4-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.754915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4374425
• LogD (pH = 7.4): 2.437623
• Log P: 2.4376445
• 摩尔折射率: 88.7087 cm^3
• 极化性: 32.905552 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.19
• LOG S: -4.12
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6