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

• ChemBase ID: 443076
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-25(12-6-7-16-14-22-26(2)15-16)21(28)24-19-11-5-10-18(13-19)23-20(27)17-8-3-4-9-17/h5,10-11,13-15,17H,3-4,6-9,12H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: SABFFEREXYQAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1168659
• LogD (pH = 7.4): 3.1169674
• Log P: 3.1169698
• Molar Refractivity: 123.7273 cm^3
• Polarizability: 41.551205 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -4.1
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7