3-({[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide

• ChemBase ID: 635662
• Molecular Formular: C15H19ClN6O2
• Molecular Mass: 350.80336
• Monoisotopic Mass: 350.12580156
• SMILES: C(=O)(Nc1c(n2ncnc2)ccc(c1)Cl)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1cc(Cl)ccc1n1cncn1)C)C
• InChI: InChI=1S/C15H19ClN6O2/c1-10(6-14(23)17-2)21(3)15(24)20-12-7-11(16)4-5-13(12)22-9-18-8-19-22/h4-5,7-10H,6H2,1-3H3,(H,17,23)(H,20,24)
• InChIKey: JQDUSUPFDFXBBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• IUPAC Traditional name: 3-({[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl}(methyl)amino)-N-methylbutanamide
• Synonyms: 3-[({[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]amino}carbonyl)(methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.143264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8763159
• LogD (pH = 7.4): 0.8764022
• Log P: 0.87641084
• Molar Refractivity: 93.6534 cm^3
• Polarizability: 34.87796 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -2.19
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5