5-(4-methylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 468201
• 分子式: C20H19N3O
• 平均质量: 317.38436
• 单一同位素质量: 317.15281224
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)N[C@H]1[C@@H](C1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H19N3O/c1-13-7-9-15(10-8-13)17-12-19(23-22-17)20(24)21-18-11-16(18)14-5-3-2-4-6-14/h2-10,12,16,18H,11H2,1H3,(H,21,24)(H,22,23)/t16-,18+/m0/s1
• InChIKey: YCKRHHHVPPGGER-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[(1R,2S)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(4-methylphenyl)-N-[(1R*,2S*)-2-phenylcyclopropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.7741408
• Log P: 3.7825856
• 摩尔折射率: 95.1812 cm^3
• 极化性: 37.10903 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.096002
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7824764

Provided by Chembridge

• Log P: 2.67
• LOG S: -3.79
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2