methyl (2S)-4-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)pentanoate

• ChemBase ID: 538321
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H25N5O3/c1-12(2)9-17(20(27)28-4)22-19(26)16-10-14(23-24-16)11-25-13(3)21-15-7-5-6-8-18(15)25/h5-8,10,12,17H,9,11H2,1-4H3,(H,22,26)(H,23,24)/t17-/m0/s1
• InChIKey: PKZHEWQKJQPAQT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-4-methyl-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)pentanoate
• IUPAC Traditional name: methyl (2S)-4-methyl-2-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)pentanoate
• Synonyms: methyl N-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-L-leucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.558036
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8086057
• LogD (pH = 7.4): 2.4131198
• Log P: 2.4618216
• Molar Refractivity: 105.1077 cm^3
• Polarizability: 41.070786 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.29
• LOG S: -6.0
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6