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

• ChemBase编号: 610428
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccccc1O)CCn1ccnc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-18-7-8-22(12)10-9-21(2)17(24)15-11-14(19-20-15)13-5-3-4-6-16(13)23/h3-8,11,23H,9-10H2,1-2H3,(H,19,20)
• InChIKey: SFBFGKZXOOFWGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24301422
• LogD (pH = 7.4): 0.99694353
• Log P: 1.113329
• 摩尔折射率: 91.621 cm^3
• 极化性: 35.228397 Å^3
• 极化表面积: 87.04 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: -0.83
• LOG S: -1.59
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5