(2S,3S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-3-methylpentanamide

• ChemBase ID: 345267
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C17H22N4O3/c1-4-10(2)15(16(18)22)19-17(23)14-9-13(20-21-14)11-5-7-12(24-3)8-6-11/h5-10,15H,4H2,1-3H3,(H2,18,22)(H,19,23)(H,20,21)/t10-,15-/m0/s1
• InChIKey: ACGOCIVCYNDUSC-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-{[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]formamido}-3-methylpentanamide
• Synonyms: N~2~-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4475975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7189507
• LogD (pH = 7.4): 1.7152406
• Log P: 1.7190205
• Molar Refractivity: 90.8227 cm^3
• Polarizability: 35.698032 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -2.62
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7