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

• ChemBase ID: 729215
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC Traditional name: N-tert-butyl-3-({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}amino)-2-methylbenzamide
• Synonyms: N-(tert-butyl)-3-[({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389432
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.0995467
• LogD (pH = 7.4): 2.1023366
• Log P: 2.1023726
• Molar Refractivity: 105.3575 cm^3
• Polarizability: 38.240803 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.58
• LOG S: -4.01
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 5