1-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 639923
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C17H21N3O/c1-3-7-13-10-16(20(2)19-13)17(21)18-15-11-14(15)12-8-5-4-6-9-12/h4-6,8-10,14-15H,3,7,11H2,1-2H3,(H,18,21)/t14-,15+/m0/s1
• InChIKey: UUXZVEGEOPBSKN-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(1R,2S)-2-phenylcyclopropyl]-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[(1R*,2S*)-2-phenylcyclopropyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.540166
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.636147
• LogD (pH = 7.4): 2.636238
• Log P: 2.6362393
• 摩尔折射率: 94.4112 cm^3
• 极化性: 31.568954 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.0
• LOG S: -2.98
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5