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

• ChemBase编号: 384907
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)CCn1cccn1
• InChI: InChI=1S/C18H21N5O2/c1-3-22(11-12-23-10-4-9-19-23)18(24)17-13-16(20-21-17)14-5-7-15(25-2)8-6-14/h4-10,13H,3,11-12H2,1-2H3,(H,20,21)
• InChIKey: KIDWBCDXQPLNFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4297695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9570127
• LogD (pH = 7.4): 1.9532775
• Log P: 1.9572166
• 摩尔折射率: 107.4631 cm^3
• 极化性: 37.20563 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7