4-chloro-N-(propan-2-yl)-3-({[2-(1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 315216
• Molecular Formular: C16H20ClN5O2
• Molecular Mass: 349.8153
• Monoisotopic Mass: 349.13055259
• SMILES: C(=O)(c1cc(NC(=O)NCCc2c[nH]nc2)c(cc1)Cl)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)NC(=O)NCCc1c[nH]nc1)Cl)C
• InChI: InChI=1S/C16H20ClN5O2/c1-10(2)21-15(23)12-3-4-13(17)14(7-12)22-16(24)18-6-5-11-8-19-20-9-11/h3-4,7-10H,5-6H2,1-2H3,(H,19,20)(H,21,23)(H2,18,22,24)
• InChIKey: YMVHVWQGUDGMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(propan-2-yl)-3-({[2-(1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 4-chloro-N-isopropyl-3-({[2-(1H-pyrazol-4-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 4-chloro-N-isopropyl-3-[({[2-(1H-pyrazol-4-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.030041
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8700078
• LogD (pH = 7.4): 1.8701376
• Log P: 1.870149
• Molar Refractivity: 95.4967 cm^3
• Polarizability: 34.888096 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6