N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 388281
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(ncc(c1)C(=O)NCCc1nc[nH]c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O2/c1-23-15-5-3-2-4-14(15)21-10-12(8-20-21)16(22)18-7-6-13-9-17-11-19-13/h2-5,8-11H,6-7H2,1H3,(H,17,19)(H,18,22)
• InChIKey: ARVJYFQJPMIFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.111093506
• LogD (pH = 7.4): 0.84817016
• Log P: 0.90019715
• 摩尔折射率: 86.6026 cm^3
• 极化性: 32.861485 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.891172
• 质子受体: 4
• 质子供体: 2