3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide

• ChemBase ID: 781449
• Molecular Formular: C12H17N7O
• Molecular Mass: 275.30968
• Monoisotopic Mass: 275.1494582
• SMILES: n1nc([nH]n1)CNC(=O)CCc1n[nH]c2c1CCCC2
• Canonical SMILES: O=C(NCc1nnn[nH]1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C12H17N7O/c20-12(13-7-11-16-18-19-17-11)6-5-10-8-3-1-2-4-9(8)14-15-10/h1-7H2,(H,13,20)(H,14,15)(H,16,17,18,19)
• InChIKey: SCXLLGRFMGTFTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)propanamide
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(1H-tetrazol-5-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.2810987
• LogD (pH = 7.4): -1.6827105
• Log P: -0.16550972
• Molar Refractivity: 75.663 cm^3
• Polarizability: 26.936632 Å^3
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1141543
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: -0.13
• LOG S: -2.41
• Polar Surface Area: 112.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5