N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4-hydroxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 587416
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-19(2,3)17-9-13(20-23-17)11-24(4)18(26)16-10-15(21-22-16)12-5-7-14(25)8-6-12/h5-10,25H,11H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: ZVCVGRWVBLIBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.134216
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1038156
• LogD (pH = 7.4): 3.09665
• Log P: 3.1044986
• 摩尔折射率: 101.7112 cm^3
• 极化性: 38.891457 Å^3
• 极化表面积: 97.9 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: 1.03
• LOG S: -2.08
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5