(2R)-2-amino-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 438967
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)N)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N)C
• InChI: InChI=1S/C19H25N5O/c1-3-4-9-24-18(13(2)11-22-24)23-19(25)16(20)10-14-12-21-17-8-6-5-7-15(14)17/h5-8,11-12,16,21H,3-4,9-10,20H2,1-2H3,(H,23,25)/t16-/m1/s1
• InChIKey: VOGWTSJNPKAHBK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2R)-2-amino-N-(2-butyl-4-methylpyrazol-3-yl)-3-(1H-indol-3-yl)propanamide
• Synonyms: (2R)-2-amino-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-(1H-indol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63307
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6168217
• LogD (pH = 7.4): 2.311205
• Log P: 2.9651504
• Molar Refractivity: 111.5516 cm^3
• Polarizability: 39.24522 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.7
• LOG S: -3.12
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 7