N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 691112
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(n[nH]c(c1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C18H18N4O3/c1-12-10-14(22-21-12)17(23)20-11-13-6-5-9-19-18(13)25-16-8-4-3-7-15(16)24-2/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: SIEJOMKBVRXDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.006071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3809564
• LogD (pH = 7.4): 2.379983
• Log P: 2.381032
• 摩尔折射率: 93.9714 cm^3
• 极化性: 35.142506 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 2.23
• LOG S: -5.02
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5