2-(naphthalen-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 501727
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1c2c(ccc1)cccc2)C(C)C
• Canonical SMILES: CC(N(C(=O)Cc1cccc2c1cccc2)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H27N3O/c1-15(2)25(14-21-16(3)23-24(5)17(21)4)22(26)13-19-11-8-10-18-9-6-7-12-20(18)19/h6-12,15H,13-14H2,1-5H3
• InChIKey: STLVUNLLDVCBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-isopropyl-2-(naphthalen-1-yl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-isopropyl-2-(1-naphthyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4954567
• LogD (pH = 7.4): 3.4975019
• Log P: 3.497528
• 摩尔折射率: 117.856 cm^3
• 极化性: 41.81988 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5