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

• ChemBase编号: 626909
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-17(24-11-5-10-23-24)18(25)22-12-15-6-4-9-20-19(15)26-16-8-7-14(2)21-13-16/h4-11,13,17H,3,12H2,1-2H3,(H,22,25)
• InChIKey: YMOYCFRXXMRLRR-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)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(pyrazol-1-yl)butanamide
• 别名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.508685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.765263
• LogD (pH = 7.4): 1.9003007
• Log P: 1.9023525
• 摩尔折射率: 108.2274 cm^3
• 极化性: 37.447163 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: 1.38
• LOG S: -2.94
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7