2,3,5,6-tetramethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide

• ChemBase编号: 775753
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(C(=O)NCc2n(ncc2)C)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCc1ccnn1C
• InChI: InChI=1S/C16H21N3O/c1-10-8-11(2)13(4)15(12(10)3)16(20)17-9-14-6-7-18-19(14)5/h6-8H,9H2,1-5H3,(H,17,20)
• InChIKey: AJPKMWLDUIAUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.753635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1734765
• LogD (pH = 7.4): 3.1735806
• Log P: 3.173582
• 摩尔折射率: 93.5914 cm^3
• 极化性: 30.218096 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.07
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3