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

• ChemBase编号: 633283
• 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)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H19N5O2/c1-3-12(15-8-9-18-22(15)2)19-17(24)14-10-13(20-21-14)11-6-4-5-7-16(11)23/h4-10,12,23H,3H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: CMTYNNRJGDHUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.812481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.012369
• LogD (pH = 7.4): 1.9963666
• Log P: 2.0126894
• 摩尔折射率: 102.6794 cm^3
• 极化性: 35.216553 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 0.21
• LOG S: -2.48
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5