3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 327275
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C24H29N3O2/c1-17-23(18(2)27(4)25-17)16-26(3)24(28)15-22(19-9-7-6-8-10-19)20-11-13-21(29-5)14-12-20/h6-14,22H,15-16H2,1-5H3
• InChIKey: UUIJYINRERIOGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-3-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.440317
• LogD (pH = 7.4): 3.4423625
• Log P: 3.4423888
• 摩尔折射率: 127.9462 cm^3
• 极化性: 44.542732 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.83
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6