1-({[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 637758
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1(C(=O)O)CCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCC1(CCCC1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3/c1-11(2)8-12-9-13(19(3)18-12)14(20)17-10-16(15(21)22)6-4-5-7-16/h9,11H,4-8,10H2,1-3H3,(H,17,20)(H,21,22)
• InChIKey: AJWOAYPQPDQDLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-({[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-({[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9131043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59920955
• LogD (pH = 7.4): -1.0116436
• Log P: 2.1983252
• Molar Refractivity: 94.4413 cm^3
• Polarizability: 31.74355 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.65
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6