N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 507200
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(NC(=O)C2CCCC2)ccc1)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)NC(=O)C1CCCC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O2/c1-14-19(15(2)25-24-14)11-12-26(3)21(28)23-18-10-6-9-17(13-18)22-20(27)16-7-4-5-8-16/h6,9-10,13,16H,4-5,7-8,11-12H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: FNXMORNXHSAFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-[3-({[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.057617
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8762636
• LogD (pH = 7.4): 2.8796127
• Log P: 2.8796566
• Molar Refractivity: 113.6515 cm^3
• Polarizability: 41.473583 Å^3
• Polar Surface Area: 90.12 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: 3.1
• LOG S: -4.64
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6