N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 689401
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)24-13-17(12-23-24)19(25)22-11-16-8-6-10-21-20(16)26-18-9-5-4-7-15(18)3/h4-10,12-14H,11H2,1-3H3,(H,22,25)
• InChIKey: TZHVQSFFLFYTFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2530365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3636947
• LogD (pH = 7.4): 3.3637705
• Log P: 3.363772
• 摩尔折射率: 112.1551 cm^3
• 极化性: 38.048317 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6