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

• ChemBase编号: 661297
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCn1nccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O2/c22-16(17-8-10-21-9-4-7-18-21)15-11-13(19-20-15)12-23-14-5-2-1-3-6-14/h1-7,9,11H,8,10,12H2,(H,17,22)(H,19,20)
• InChIKey: YFTYMUMGOFBWJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.112694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4537431
• LogD (pH = 7.4): 1.4458493
• Log P: 1.4539804
• 摩尔折射率: 97.2942 cm^3
• 极化性: 32.19328 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: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -4.8
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7