N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 359281
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(N=C(CC1)C)CC(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C19H22N4O3/c1-14-9-11-23(22-14)13-18(24)21-12-15-6-5-10-20-19(15)26-17-8-4-3-7-16(17)25-2/h3-8,10H,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: KXUWGJXCNGXKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.663288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2641101
• LogD (pH = 7.4): 1.2651551
• Log P: 1.2651684
• 摩尔折射率: 97.7623 cm^3
• 极化性: 37.806297 Å^3
• 极化表面积: 76.05 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: 6
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.56
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 7