N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 536051
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1[nH]nc(c1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O3/c1-27-17-8-6-15(7-9-17)18-13-19(23-22-18)20(26)21-10-4-12-24-11-3-2-5-16(24)14-25/h6-9,13,16,25H,2-5,10-12,14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: OIVGIHMDPJXPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{3-[2-(hydroxymethyl)-1-piperidinyl]propyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.598856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7704908
• LogD (pH = 7.4): -0.19541371
• Log P: 1.0030936
• 摩尔折射率: 105.8144 cm^3
• 极化性: 41.42911 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8