N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 410032
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(c2c(n(n1)Cc1ccccc1)cccc2N1CCOCC1)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)Nc1nn(c2c1c(ccc2)N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-23(18-8-5-11-24-18)25-22-21-19(27-12-14-30-15-13-27)9-4-10-20(21)28(26-22)16-17-6-2-1-3-7-17/h1-11,24H,12-16H2,(H,25,26,29)
• InChIKey: BKJZWMQIOMCENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-4-(morpholin-4-yl)-1H-indazol-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[1-benzyl-4-(morpholin-4-yl)indazol-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: N-(1-benzyl-4-morpholin-4-yl-1H-indazol-3-yl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1810255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7202182
• LogD (pH = 7.4): 3.720227
• Log P: 3.720228
• Molar Refractivity: 129.8881 cm^3
• Polarizability: 44.78708 Å^3
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.84
• Polar Surface Area: 75.18 Å^2
• Rotatable Bonds: 5