3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide

• ChemBase ID: 694162
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)CCn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CCn1nnnc1C
• InChI: InChI=1S/C17H22N8O2/c1-12-19-21-22-25(12)7-6-15(26)18-17-16-13(23(2)20-17)4-3-5-14(16)24-8-10-27-11-9-24/h3-5H,6-11H2,1-2H3,(H,18,20,26)
• InChIKey: XNAOCFFUVHVGML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]propanamide
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]propanamide
• Synonyms: N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.347639
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.55579937
• LogD (pH = 7.4): 0.5557665
• Log P: 0.55581325
• Molar Refractivity: 126.0843 cm^3
• Polarizability: 38.04633 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.16
• LOG S: -3.07
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5