N,3-dicyclopropyl-N-(3-phenylprop-2-yn-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 545206
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(C(=O)N(C2CC2)CC#Cc2ccccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C19H19N3O/c23-19(18-13-17(20-21-18)15-8-9-15)22(16-10-11-16)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,13,15-16H,8-12H2,(H,20,21)
• InChIKey: IIEQKKJRGSSROT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.669754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0703554
• LogD (pH = 7.4): 3.0681999
• Log P: 3.0704713
• 摩尔折射率: 87.9411 cm^3
• 极化性: 33.498276 Å^3
• 极化表面积: 48.99 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: 2.13
• LOG S: -3.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6