N-(3-phenylprop-2-yn-1-yl)-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 668385
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]nc(c1)C(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-4-12-22(13-8-11-16-9-6-5-7-10-16)19(23)18-14-17(15(2)3)20-21-18/h5-7,9-10,14-15H,4,12-13H2,1-3H3,(H,20,21)
• InChIKey: HWYOZPCEAZIVHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.709008
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.947838
• LogD (pH = 7.4): 3.9458873
• Log P: 3.947963
• 摩尔折射率: 91.8047 cm^3
• 极化性: 34.958725 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7