3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 511612
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)CCc1nc2c([nH]1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-22-12-14(11-19-22)13-23(9-10-25-2)18(24)8-7-17-20-15-5-3-4-6-16(15)21-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,21)
• InChIKey: WEUOJGLPQMPNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• Synonyms: 3-(1H-benzimidazol-2-yl)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.824257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71942365
• LogD (pH = 7.4): 0.9491961
• Log P: 0.9531987
• Molar Refractivity: 106.4776 cm^3
• Polarizability: 37.592113 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.32
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8