N-[cyclopropyl(phenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 485779
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(C(=O)NC(C2CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1ccccc1)C1CC1
• InChI: InChI=1S/C17H21N3O/c1-2-6-14-11-15(20-19-14)17(21)18-16(13-9-10-13)12-7-4-3-5-8-12/h3-5,7-8,11,13,16H,2,6,9-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: OQLSHPLSRPQNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(phenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(phenyl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[cyclopropyl(phenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1128926
• LogD (pH = 7.4): 3.1113145
• Log P: 3.1130395
• 摩尔折射率: 83.6422 cm^3
• 极化性: 31.647987 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.62
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6