N-[3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase编号: 539651
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1OC)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)NC(=O)C
• InChI: InChI=1S/C19H27N5O3/c1-12(25)20-13-7-8-16(27-6)15(9-13)21-18(26)24(5)11-14-10-17(23-22-14)19(2,3)4/h7-10H,11H2,1-6H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: IVBWXTZEDFQONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• IUPAC传统名: N-[3-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-[3-({[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]carbonyl}amino)-4-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.714316
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2838044
• LogD (pH = 7.4): 2.2843397
• Log P: 2.2843666
• 摩尔折射率: 107.1887 cm^3
• 极化性: 39.291153 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6