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

• ChemBase编号: 786260
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: C(=O)(Nc1cc(C(=O)NC)ccc1Cl)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-18(2,3)15-9-12(22-23-15)10-24(5)17(26)21-14-8-11(16(25)20-4)6-7-13(14)19/h6-9H,10H2,1-5H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: QYGFDARONFRYJS-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-chloro-N-methylbenzamide
• IUPAC传统名: 3-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)carbamoyl}amino)-4-chloro-N-methylbenzamide
• 别名: 3-({[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]carbonyl}amino)-4-chloro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.898937
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.882126
• LogD (pH = 7.4): 2.8826685
• Log P: 2.8826888
• 摩尔折射率: 104.6424 cm^3
• 极化性: 38.472668 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5