(2R)-2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}pentanediamide

• ChemBase ID: 372646
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: C(=O)(N[C@@H](C(=O)N)CCC(=O)N)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: NC(=O)CC[C@H](C(=O)N)NC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H19N5O3/c17-14(22)6-5-13(15(18)23)20-16(24)12-4-1-3-11(9-12)10-21-8-2-7-19-21/h1-4,7-9,13H,5-6,10H2,(H2,17,22)(H2,18,23)(H,20,24)/t13-/m1/s1
• InChIKey: RDWAUHICPDRXIU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[3-(1H-pyrazol-1-ylmethyl)phenyl]formamido}pentanediamide
• IUPAC Traditional name: (2R)-2-{[3-(pyrazol-1-ylmethyl)phenyl]formamido}pentanediamide
• Synonyms: N~2~-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-D-glutamamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802552
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7205164
• LogD (pH = 7.4): -0.7203946
• Log P: -0.720393
• Molar Refractivity: 98.5624 cm^3
• Polarizability: 33.00729 Å^3
• Polar Surface Area: 133.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.88
• LOG S: -2.16
• Polar Surface Area: 133.1 Å^2
• Rotatable Bonds: 8