N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 518046
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(ncc(c1)NC(=O)c1ccccc1)CC(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)Cn1ncc(c1)NC(=O)c1ccccc1)CCCC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24(13-7-10-17-8-5-6-9-17)20(26)16-25-15-19(14-22-25)23-21(27)18-11-3-2-4-12-18/h2-4,11-12,14-15,17H,5-10,13,16H2,1H3,(H,23,27)
• InChIKey: NBMUMGMYKZVSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-(1-{[(3-cyclopentylpropyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• Synonyms: N-(1-{2-[(3-cyclopentylpropyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0922647
• LogD (pH = 7.4): 3.0922816
• Log P: 3.0922818
• Molar Refractivity: 118.6181 cm^3
• Polarizability: 40.481804 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.14
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8