N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 607598
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1c(n(c2c1cccc2)C)CCCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-3-15(23-13-7-12-20-23)18(24)19-11-6-10-17-21-14-8-4-5-9-16(14)22(17)2/h4-5,7-9,12-13,15H,3,6,10-11H2,1-2H3,(H,19,24)
• InChIKey: JUMCWFOGCAJHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3152895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0360494
• LogD (pH = 7.4): 2.2174182
• Log P: 2.220357
• Molar Refractivity: 103.984 cm^3
• Polarizability: 36.908676 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.47
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7