2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

• ChemBase ID: 475010
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n[nH]c(c1)COC)CC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C(n1c(CC)nc2c1cccc2)CC
• InChI: InChI=1S/C19H25N5O2/c1-4-16(19(25)20-11-13-10-14(12-26-3)23-22-13)24-17-9-7-6-8-15(17)21-18(24)5-2/h6-10,16H,4-5,11-12H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: GBFQEOXGYSVPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide
• Synonyms: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6584934
• LogD (pH = 7.4): 2.184026
• Log P: 2.198691
• Molar Refractivity: 99.9766 cm^3
• Polarizability: 39.430843 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.5
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8