3-(4-hydroxyphenyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 487452
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C18H21N5O2/c1-10(17-11(2)22-23(4)12(17)3)19-18(25)16-9-15(20-21-16)13-5-7-14(24)8-6-13/h5-10,24H,1-4H3,(H,19,25)(H,20,21)
• InChIKey: LDCPEMXYQPOUAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.145994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8989813
• LogD (pH = 7.4): 1.8934373
• Log P: 1.9010973
• 摩尔折射率: 108.0191 cm^3
• 极化性: 36.890812 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -1.83
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4