methyl (2S)-2-({5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)propanoate

• ChemBase ID: 638121
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C)C
• InChI: InChI=1S/C18H21N5O3/c1-10-5-14-16(6-11(10)2)23(9-19-14)8-13-7-15(22-21-13)17(24)20-12(3)18(25)26-4/h5-7,9,12H,8H2,1-4H3,(H,20,24)(H,21,22)/t12-/m0/s1
• InChIKey: UVZRVKQACCQADZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl (2S)-2-({5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)propanoate
• Synonyms: methyl (2S)-2-[({5-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.566427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5240878
• LogD (pH = 7.4): 2.0612128
• Log P: 2.1114893
• Molar Refractivity: 97.0758 cm^3
• Polarizability: 37.317 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.68
• LOG S: -2.37
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 6