N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]butanamide

• ChemBase ID: 590410
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-7-20(27)23-22-21-18(25-12-14-28-15-13-25)10-6-11-19(21)26(24-22)16-17-8-4-3-5-9-17/h3-6,8-11H,2,7,12-16H2,1H3,(H,23,24,27)
• InChIKey: YQHPMLVMFHBXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]butanamide
• IUPAC Traditional name: N-[1-benzyl-4-(morpholin-4-yl)indazol-3-yl]butanamide
• Synonyms: N-(1-benzyl-4-morpholin-4-yl-1H-indazol-3-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.367514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0112615
• LogD (pH = 7.4): 4.011228
• Log P: 4.011273
• Molar Refractivity: 123.8092 cm^3
• Polarizability: 43.031864 Å^3
• Polar Surface Area: 59.39 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: 3.38
• LOG S: -4.85
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6