N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase ID: 722667
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCn1c(nc2c1cccc2)CO)C
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC(n1nc(cc1C)C)C)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-13-10-14(2)24(22-13)15(3)11-20-19(26)8-9-23-17-7-5-4-6-16(17)21-18(23)12-25/h4-7,10,15,25H,8-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: JJUUJXJGPMFPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8450282
• LogD (pH = 7.4): 0.8971087
• Log P: 0.8978137
• Molar Refractivity: 110.6634 cm^3
• Polarizability: 39.28308 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.29
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 7