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

• ChemBase编号: 825040
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(n[nH]c1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C18H18N4O3/c1-12-14(11-21-22-12)17(23)20-10-13-6-5-9-19-18(13)25-16-8-4-3-7-15(16)24-2/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: NYINJWJIZUTVJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8442745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9267281
• LogD (pH = 7.4): 1.9268323
• Log P: 1.9269905
• 摩尔折射率: 93.7852 cm^3
• 极化性: 35.137405 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: 1.9
• LOG S: -4.63
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 5