4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-3-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 656322
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1c(cc(C(=O)NC(C)C)cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)NC(=O)NCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H29N5O2/c1-12(2)22-19(26)17-7-8-18(13(3)9-17)23-20(27)21-11-16(6)25-15(5)10-14(4)24-25/h7-10,12,16H,11H2,1-6H3,(H,22,26)(H2,21,23,27)
• InChIKey: NXCQKNBJRWWFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092409
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.436506
• LogD (pH = 7.4): 2.4392588
• Log P: 2.4392948
• Molar Refractivity: 119.8305 cm^3
• Polarizability: 40.08074 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.05
• LOG S: -4.51
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6