1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 716298
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)NC(c2cc3c(cc2)CCCC3)C)n(ncc1)C
• Canonical SMILES: CC(c1ccc2c(c1)CCCC2)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H21N3O/c1-12(19-17(21)16-9-10-18-20(16)2)14-8-7-13-5-3-4-6-15(13)11-14/h7-12H,3-6H2,1-2H3,(H,19,21)
• InChIKey: FOULHFWZTRIDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.544206
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9887104
• LogD (pH = 7.4): 2.9887254
• Log P: 2.9887257
• 摩尔折射率: 95.3276 cm^3
• 极化性: 31.490664 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: 2.73
• LOG S: -3.6
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3