methyl (2S)-3-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate

• ChemBase ID: 673729
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-11(2)17(19(26)27-4)21-18(25)15-9-13(22-23-15)10-24-12(3)20-14-7-5-6-8-16(14)24/h5-9,11,17H,10H2,1-4H3,(H,21,25)(H,22,23)/t17-/m0/s1
• InChIKey: NPXJCMFMRSKAJE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl (2S)-3-methyl-2-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanoate
• Synonyms: methyl N-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-L-valinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5569515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4419905
• LogD (pH = 7.4): 2.046439
• Log P: 2.0952065
• Molar Refractivity: 100.4297 cm^3
• Polarizability: 39.232166 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.76
• LOG S: -5.47
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 5