N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 342434
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc2c(n1CCCNC(=O)CCc1n[nH]c3c1CCCC3)cccc2
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c26-19(11-10-16-14-6-1-2-7-15(14)21-22-16)20-12-5-13-25-18-9-4-3-8-17(18)23-24-25/h3-4,8-9H,1-2,5-7,10-13H2,(H,20,26)(H,21,22)
• InChIKey: JIINEXMMHMJGKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2431755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1799388
• LogD (pH = 7.4): 2.1801345
• Log P: 2.1801372
• Molar Refractivity: 111.6333 cm^3
• Polarizability: 38.906116 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -3.77
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7