N-[1-(4-methoxyphenyl)propyl]-N,1-dimethyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 569299
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(C(c1ccc(cc1)OC)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(nn1C)c1ccccc1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C22H25N3O2/c1-5-20(17-11-13-18(27-4)14-12-17)24(2)22(26)21-15-19(23-25(21)3)16-9-7-6-8-10-16/h6-15,20H,5H2,1-4H3
• InChIKey: GGDICIVDLPNYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)propyl]-N,1-dimethyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)propyl]-N,2-dimethyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[1-(4-methoxyphenyl)propyl]-N,1-dimethyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1580606
• LogD (pH = 7.4): 4.1580744
• Log P: 4.1580744
• 摩尔折射率: 118.4935 cm^3
• 极化性: 42.183784 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.66
• LOG S: -4.12
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6