5-(3-{[(1,3-benzoxazol-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 627650
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1c(N2CC(CNc3nc4c(o3)cccc4)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-21-16(23)8-13(10-19-21)22-7-6-12(11-22)9-18-17-20-14-4-2-3-5-15(14)24-17/h2-5,8,10,12H,6-7,9,11H2,1H3,(H,18,20)
• InChIKey: KDSREQXAPPLLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[(1,3-benzoxazol-2-yl)amino]methyl}pyrrolidin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{3-[(1,3-benzoxazol-2-ylamino)methyl]pyrrolidin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{3-[(1,3-benzoxazol-2-ylamino)methyl]-1-pyrrolidinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.973422
• LogD (pH = 7.4): 0.9734446
• Log P: 0.9734454
• Molar Refractivity: 92.5232 cm^3
• Polarizability: 34.74995 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.67
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4