N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase ID: 581775
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)Nc1n(ncc1)C(CC)C
• Canonical SMILES: CCC(n1nccc1NC(=O)Cn1c(nc2c1cccc2)C1CC1)C
• InChI: InChI=1S/C19H23N5O/c1-3-13(2)24-17(10-11-20-24)22-18(25)12-23-16-7-5-4-6-15(16)21-19(23)14-8-9-14/h4-7,10-11,13-14H,3,8-9,12H2,1-2H3,(H,22,25)
• InChIKey: UEWHSNXAUVGMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-2-(2-cyclopropyl-1H-benzimidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.663625
• LogD (pH = 7.4): 3.1009214
• Log P: 3.1113827
• Molar Refractivity: 107.9151 cm^3
• Polarizability: 37.92976 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -4.18
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6