N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 656900
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)CC1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c1-2-21(12-13-7-9-24-10-8-13)18(23)17-11-16(19-20-17)14-3-5-15(22)6-4-14/h3-6,11,13,22H,2,7-10,12H2,1H3,(H,19,20)
• InChIKey: VAYYLIKXLKNJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(4-hydroxyphenyl)-N-(oxan-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(4-hydroxyphenyl)-N-(tetrahydro-2H-pyran-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.135485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0034077
• LogD (pH = 7.4): 1.9957094
• Log P: 2.0035286
• 摩尔折射率: 93.2819 cm^3
• 极化性: 36.21944 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.39
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5