N-butyl-3-(3,4-dimethyl-1H-pyrazol-5-yl)-N-[(2-methylphenyl)methyl]propanamide

• ChemBase编号: 355780
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N(Cc1c(C)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCc1[nH]nc(c1C)C)Cc1ccccc1C
• InChI: InChI=1S/C20H29N3O/c1-5-6-13-23(14-18-10-8-7-9-15(18)2)20(24)12-11-19-16(3)17(4)21-22-19/h7-10H,5-6,11-14H2,1-4H3,(H,21,22)
• InChIKey: GSQRJKKPGITECM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9695513
• LogD (pH = 7.4): 3.9708188
• Log P: 3.970835
• 摩尔折射率: 100.4612 cm^3
• 极化性: 37.965305 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.5
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 8