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

• ChemBase编号: 643832
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H24N4O3/c23-12-14-3-1-2-9-22(14)10-8-19-18(25)17-11-16(20-21-17)13-4-6-15(24)7-5-13/h4-7,11,14,23-24H,1-3,8-10,12H2,(H,19,25)(H,20,21)
• InChIKey: UQSFDLJCPDIRCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.169714
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1814835
• LogD (pH = 7.4): 0.5694121
• Log P: 0.93046176
• 摩尔折射率: 96.4667 cm^3
• 极化性: 37.67453 Å^3
• 极化表面积: 101.48 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: 4
• Log P: 0.12
• LOG S: -2.54
• 极化表面积: 101.48 Å^2
• 可自由旋转的化学键: 6