N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-3-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 427748
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nccc1)C(CC(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C
• Canonical SMILES: O=C(CC(n1cccn1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-6-7-17(13-21-14)26-19-16(5-3-8-20-19)12-22-18(25)11-15(2)24-10-4-9-23-24/h3-10,13,15H,11-12H2,1-2H3,(H,22,25)
• InChIKey: RNKJKPZXTQBMJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.72367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3275424
• LogD (pH = 7.4): 1.4626019
• Log P: 1.4646535
• 摩尔折射率: 108.3277 cm^3
• 极化性: 37.447594 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.55
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7