3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 630828
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C18H21N5O2/c1-3-7-23-12-13(10-21-23)9-19-18(24)16-11-20-22-17(16)14-5-4-6-15(8-14)25-2/h4-6,8,10-12H,3,7,9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: DPBSTGCRBXXULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[(1-propylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.733624
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2586899
• LogD (pH = 7.4): 2.256818
• Log P: 2.258814
• 摩尔折射率: 107.7365 cm^3
• 极化性: 37.124798 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.25
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7