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

• ChemBase ID: 862363
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c29-23(27-11-4-5-12-27)24-22-21-19(26-13-15-30-16-14-26)9-6-10-20(21)28(25-22)17-18-7-2-1-3-8-18/h1-3,6-10H,4-5,11-17H2,(H,24,25,29)
• InChIKey: GEMVVQNMCFOHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.385763
• LogD (pH = 7.4): 3.3856924
• Log P: 3.3857722
• Molar Refractivity: 130.5924 cm^3
• Polarizability: 45.273403 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -4.36
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4