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

• ChemBase编号: 625909
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCn2nccc2)cccn1
• Canonical SMILES: O=C(CCn1cccn1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-6-3-7-16(2)19(15)26-20-17(8-4-10-21-20)14-22-18(25)9-13-24-12-5-11-23-24/h3-8,10-12H,9,13-14H2,1-2H3,(H,22,25)
• InChIKey: HDWVMVPCMPINKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.028082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1610239
• LogD (pH = 7.4): 3.161221
• Log P: 3.1612236
• 摩尔折射率: 111.5567 cm^3
• 极化性: 38.263546 Å^3
• 极化表面积: 69.04 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: 3.02
• LOG S: -4.56
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7