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

• ChemBase ID: 419433
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(C(=O)OC)CCC
• Canonical SMILES: CCCC(C(=O)OC)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-3-6-14(18(25)26-2)20-17(24)15-9-12(21-22-15)10-23-11-19-13-7-4-5-8-16(13)23/h4-5,7-9,11,14H,3,6,10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: GBGNPUOIPVLRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.562916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7664795
• LogD (pH = 7.4): 2.0182629
• Log P: 2.0517375
• Molar Refractivity: 96.1184 cm^3
• Polarizability: 37.472454 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: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.49
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 8