N-methyl-3-(2-methylphenyl)-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 412307
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C24H29N3O/c1-17-11-9-10-14-21(17)22(20-12-7-6-8-13-20)15-24(28)26(4)16-23-18(2)25-27(5)19(23)3/h6-14,22H,15-16H2,1-5H3
• InChIKey: QIMKVELETGHKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: N-methyl-3-(2-methylphenyl)-3-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1114097
• LogD (pH = 7.4): 4.1134553
• Log P: 4.1134815
• 摩尔折射率: 126.5242 cm^3
• 极化性: 43.807514 Å^3
• 极化表面积: 38.13 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: 3.5
• LOG S: -5.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6