N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 560717
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C17H17N5O4/c1-25-14-4-2-3-5-15(14)26-9-12-6-13(22-21-12)17(24)18-8-11-7-16(23)20-10-19-11/h2-7,10H,8-9H2,1H3,(H,18,24)(H,21,22)(H,19,20,23)
• InChIKey: XIIZFIZVOFJQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10583
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2399473
• LogD (pH = 7.4): 1.2317966
• Log P: 1.2400551
• 摩尔折射率: 93.8141 cm^3
• 极化性: 34.938618 Å^3
• 极化表面积: 122.25 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: 7
• 质子供体: 3
• Log P: -1.43
• LOG S: -1.88
• 极化表面积: 122.25 Å^2
• 可自由旋转的化学键: 7