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

• ChemBase编号: 615078
• 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)NCCn1nccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O2/c1-23-15-6-3-2-5-14(15)21-12-13(11-19-21)16(22)17-8-10-20-9-4-7-18-20/h2-7,9,11-12H,8,10H2,1H3,(H,17,22)
• InChIKey: RHNQCMXMAZXKFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2051525
• LogD (pH = 7.4): 1.2052882
• Log P: 1.2052903
• 摩尔折射率: 97.8504 cm^3
• 极化性: 32.8562 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.0
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6