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

• ChemBase编号: 835510
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(Nc1cc(C(=O)NCCC)ccc1C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-7-10-22-19(27)15-9-8-14(2)17(11-15)23-20(28)26(6)13-16-12-18(25-24-16)21(3,4)5/h8-9,11-12H,7,10,13H2,1-6H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: CMABQRMKHHTVTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.181984
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6708333
• LogD (pH = 7.4): 3.671388
• Log P: 3.6713958
• 摩尔折射率: 114.1514 cm^3
• 极化性: 41.994247 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.6
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7