3-(4-hydroxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 786682
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H19N5O3/c1-22(9-12-7-13(10-25-2)19-18-12)17(24)16-8-15(20-21-16)11-3-5-14(23)6-4-11/h3-8,23H,9-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: UQVWSQPRTBJBAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1306816
• LogD (pH = 7.4): 1.1229783
• Log P: 1.1308405
• 摩尔折射率: 94.4622 cm^3
• 极化性: 35.987373 Å^3
• 极化表面积: 107.13 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: 5
• 质子供体: 3
• Log P: -0.92
• LOG S: -1.63
• 极化表面积: 107.13 Å^2
• 可自由旋转的化学键: 6