N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}oxane-4-carboxamide

• ChemBase编号: 467190
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C1CCOCC1)C
• Canonical SMILES: O=C(C1CCOCC1)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C17H22N4O2/c1-12(20-17(22)14-6-9-23-10-7-14)15-11-19-21(13(15)2)16-5-3-4-8-18-16/h3-5,8,11-12,14H,6-7,9-10H2,1-2H3,(H,20,22)
• InChIKey: GGYOWEQDNQEVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}oxane-4-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Log P: 1.4176066
• 摩尔折射率: 88.8127 cm^3
• 极化性: 33.510918 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.170596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4174796
• LogD (pH = 7.4): 1.417605

Provided by Chembridge

• Log P: 0.48
• LOG S: -3.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1