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

• ChemBase编号: 451335
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCn1cccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCn1cccc1
• InChI: InChI=1S/C17H18N4O2/c1-23-14-6-4-5-13(11-14)15-12-16(20-19-15)17(22)18-7-10-21-8-2-3-9-21/h2-6,8-9,11-12H,7,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: RJJVOFDPCTYFCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.252357
• LogD (pH = 7.4): 2.2478127
• Log P: 2.2524328
• 摩尔折射率: 88.5699 cm^3
• 极化性: 34.42728 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.53
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6