1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 315499
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn(cc1)CC)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: CCn1ccc(n1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-23-10-8-16(22-23)17(24)21-11-14-5-4-9-19-18(14)25-15-7-6-13(2)20-12-15/h4-10,12H,3,11H2,1-2H3,(H,21,24)
• InChIKey: OZLUXSJABQYRSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.014977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5963374
• LogD (pH = 7.4): 1.7312735
• Log P: 1.7333237
• 摩尔折射率: 104.7577 cm^3
• 极化性: 35.32636 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6