2-{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid

• ChemBase ID: 325876
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(cn(nc1)CCC(C)C)C(N(Cc1cc2c(CN(C2)C)cc1)C)C(=O)O
• Canonical SMILES: CC(CCn1ncc(c1)C(N(Cc1ccc2c(c1)CN(C2)C)C)C(=O)O)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)7-8-25-14-19(10-22-25)20(21(26)27)24(4)11-16-5-6-17-12-23(3)13-18(17)9-16/h5-6,9-10,14-15,20H,7-8,11-13H2,1-4H3,(H,26,27)
• InChIKey: RMHZWFGHUZMURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}-2-[1-(3-methylbutyl)-1H-pyrazol-4-yl]acetic acid
• IUPAC Traditional name: {methyl[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]amino}[1-(3-methylbutyl)pyrazol-4-yl]acetic acid
• Synonyms: [1-(3-methylbutyl)-1H-pyrazol-4-yl]{methyl[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5095589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3540096
• LogD (pH = 7.4): 0.11277051
• Log P: 0.18530618
• Molar Refractivity: 119.4661 cm^3
• Polarizability: 41.56549 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -6.62
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 8