N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 668619
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-6-15-11-17(22-21-15)18(24)19-10-9-14-12-20-23(13-14)16-7-4-3-5-8-16/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,19,24)(H,21,22)
• InChIKey: XTWUFGFZGBDDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798249
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.646987
• LogD (pH = 7.4): 2.6454828
• Log P: 2.6471748
• 摩尔折射率: 95.1467 cm^3
• 极化性: 35.771793 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7