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

• ChemBase编号: 788376
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C18H23N3O4/c1-21(11-18(12-22)6-8-25-9-7-18)17(24)15-10-14(19-20-15)13-4-2-3-5-16(13)23/h2-5,10,22-23H,6-9,11-12H2,1H3,(H,19,20)
• InChIKey: WMUAGKMFZOYNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-5-(2-hydroxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-3-(2-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.80537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7437289
• LogD (pH = 7.4): 0.7273657
• Log P: 0.74395025
• 摩尔折射率: 94.7061 cm^3
• 极化性: 36.855553 Å^3
• 极化表面积: 98.68 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: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.43
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5