3-methyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase ID: 754080
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(cc(C(=O)NCCC)cc1)C)CC
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C19H27N5O2/c1-5-10-20-18(25)14-7-8-16(13(3)12-14)23-19(26)22-15(6-2)17-9-11-21-24(17)4/h7-9,11-12,15H,5-6,10H2,1-4H3,(H,20,25)(H2,22,23,26)
• InChIKey: ONWRHAHKIXYMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC Traditional name: 3-methyl-4-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)-N-propylbenzamide
• Synonyms: 3-methyl-4-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.045668
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.579484
• LogD (pH = 7.4): 2.5795844
• Log P: 2.5795865
• Molar Refractivity: 115.1196 cm^3
• Polarizability: 38.317226 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.31
• LOG S: -3.78
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7