N-tert-butyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase编号: 729215
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H27N5O2/c1-11-14(17(25)22-19(4,5)6)8-7-9-16(11)21-18(26)20-10-15-12(2)23-24-13(15)3/h7-9H,10H2,1-6H3,(H,22,25)(H,23,24)(H2,20,21,26)
• InChIKey: PXAQBCFQLLNTJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389432
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0995467
• LogD (pH = 7.4): 2.1023366
• Log P: 2.1023726
• 摩尔折射率: 105.3575 cm^3
• 极化性: 38.240803 Å^3
• 极化表面积: 98.91 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: 4
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 5