N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 828024
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)CCn1nnnc1)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)CCn1cnnn1
• InChI: InChI=1S/C20H25N7O/c1-14-4-6-15(7-5-14)27-18-11-20(2,3)10-17(16(18)12-22-27)23-19(28)8-9-26-13-21-24-25-26/h4-7,12-13,17H,8-11H2,1-3H3,(H,23,28)
• InChIKey: DSRDHEFNBKPPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.148031
• LogD (pH = 7.4): 2.148106
• Log P: 2.148107
• Molar Refractivity: 120.29 cm^3
• Polarizability: 40.800255 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.23
• LOG S: -5.23
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5