N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 731204
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: N1(C(=O)Nc2cc3c([nH]nc3)cc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H23N5O/c1-12-4-2-3-7-22(12)15-10-21(11-15)17(23)19-14-5-6-16-13(8-14)9-18-20-16/h5-6,8-9,12,15H,2-4,7,10-11H2,1H3,(H,18,20)(H,19,23)
• InChIKey: HBQYTEPSUNJUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(1H-indazol-5-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-1H-indazol-5-yl-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.112286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6509148
• LogD (pH = 7.4): 1.113861
• Log P: 1.8216524
• Molar Refractivity: 91.6873 cm^3
• Polarizability: 35.455856 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.04
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2