N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 770243
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1c(n(nc1C)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H25N5O2/c1-12-15(13(2)24(5)21-12)7-9-18(25)20-11-14-6-8-16-17(10-14)23(4)19(26)22(16)3/h6,8,10H,7,9,11H2,1-5H3,(H,20,25)
• InChIKey: UPYAHJCNGXTQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.215204
• LogD (pH = 7.4): 1.2176914
• Log P: 1.2177233
• Molar Refractivity: 112.1113 cm^3
• Polarizability: 37.711674 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.63
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 5