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

• ChemBase编号: 323439
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@@H]1C[C@H]1c1ccccc1)CC(C)C
• InChI: InChI=1S/C19H25N3O/c1-4-22-18(11-15(21-22)10-13(2)3)19(23)20-17-12-16(17)14-8-6-5-7-9-14/h5-9,11,13,16-17H,4,10,12H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: ZJEYIOLQBIODSC-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2799847
• LogD (pH = 7.4): 3.2800653
• Log P: 3.2800665
• 摩尔折射率: 103.7084 cm^3
• 极化性: 35.253956 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.88
• LOG S: -3.93
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6