N-(2-phenylethyl)-3-propyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 549127
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-8-18-15-20(24-23-18)21(26)25(16-19-11-6-7-13-22-19)14-12-17-9-4-3-5-10-17/h3-7,9-11,13,15H,2,8,12,14,16H2,1H3,(H,23,24)
• InChIKey: QNDZERZFKDZZIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.355488
• LogD (pH = 7.4): 3.3712401
• Log P: 3.3733048
• 摩尔折射率: 103.6152 cm^3
• 极化性: 39.234947 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8