1-(hydroxymethyl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 654715
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(c(cn1)C(NC(=O)C1(CC1)CO)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC1(CC1)C(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14(23-20(26)21(13-25)10-11-21)18-12-22-24(15(18)2)19-9-5-7-16-6-3-4-8-17(16)19/h3-9,12,14,25H,10-11,13H2,1-2H3,(H,23,26)
• InChIKey: QBLRKAPNZOMNPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(hydroxymethyl)-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(hydroxymethyl)-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(hydroxymethyl)-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.796346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.664239
• LogD (pH = 7.4): 2.6643307
• Log P: 2.664332
• 摩尔折射率: 102.0305 cm^3
• 极化性: 40.684956 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5