N-(2-phenylethyl)-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 463718
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(ncc1)C(C)C)C(=O)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(c1ccnn1C(C)C)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-17(2)25-20(11-14-23-25)21(26)24(16-19-10-6-7-13-22-19)15-12-18-8-4-3-5-9-18/h3-11,13-14,17H,12,15-16H2,1-2H3
• InChIKey: HDGPKNGAZQDUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-isopropyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9762034
• LogD (pH = 7.4): 2.9936619
• Log P: 2.9938893
• 摩尔折射率: 114.1792 cm^3
• 极化性: 39.234493 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -1.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7