3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 642496
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCCc1nccn1C
• InChI: InChI=1S/C18H21N5O2/c1-22-11-9-19-17(22)8-5-10-23(2)18(25)15-12-14(20-21-15)13-6-3-4-7-16(13)24/h3-4,6-7,9,11-12,24H,5,8,10H2,1-2H3,(H,20,21)
• InChIKey: TXKHAEBKUWTZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.806932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91967034
• LogD (pH = 7.4): 1.5983195
• Log P: 1.6534532
• 摩尔折射率: 96.4853 cm^3
• 极化性: 37.06597 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.88
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6