N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 609759
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H19N5O2/c1-3-24-17-12(6-4-8-18-17)11-19-16(23)14-10-13(20-21-14)15-7-5-9-22(15)2/h4-10H,3,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: NEZDIGBKEUSEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxypyridin-3-yl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-ethoxypyridin-3-yl)methyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(2-ethoxy-3-pyridinyl)methyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.372422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8281003
• LogD (pH = 7.4): 1.8242813
• Log P: 1.8287792
• 摩尔折射率: 91.8762 cm^3
• 极化性: 35.28358 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.6
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6