5-(3-methoxyphenoxymethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 687228
• 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)COc1cc(OC)ccc1)C(=O)NCc1ccncc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H18N4O3/c1-24-15-3-2-4-16(10-15)25-12-14-9-17(22-21-14)18(23)20-11-13-5-7-19-8-6-13/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: HKKHPAGADZJGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-methoxyphenoxy)methyl]-N-(4-pyridinylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4637632
• LogD (pH = 7.4): 1.5637343
• Log P: 1.5735289
• 摩尔折射率: 93.2207 cm^3
• 极化性: 35.155354 Å^3
• 极化表面积: 89.13 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: 2
• Log P: 2.08
• LOG S: -4.47
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 6