N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 724027
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(C(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)C)nccc1
• Canonical SMILES: O=C(C(n1cccn1)C)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14-7-4-8-15(2)18(14)26-20-17(9-5-10-21-20)13-22-19(25)16(3)24-12-6-11-23-24/h4-12,16H,13H2,1-3H3,(H,22,25)
• InChIKey: HIJBVCFWVACBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(pyrazol-1-yl)propanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.820687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4928052
• LogD (pH = 7.4): 3.4929729
• Log P: 3.492975
• 摩尔折射率: 111.3512 cm^3
• 极化性: 38.262966 Å^3
• 极化表面积: 69.04 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: 3.15
• LOG S: -4.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6