N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}acetamide

• ChemBase ID: 719845
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNCC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-4-14-12(2)23-24(13(14)3)10-9-19-11-17(25)22-18-20-15-7-5-6-8-16(15)21-18/h5-8,19H,4,9-11H2,1-3H3,(H2,20,21,22,25)
• InChIKey: HXNBWBBLYHVUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]amino}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-{[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.595831
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4571528
• LogD (pH = 7.4): 1.2557491
• Log P: 2.0058827
• Molar Refractivity: 109.8149 cm^3
• Polarizability: 38.190487 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -3.84
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 7