N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 376376
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1c[nH]nc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C23H29N5O/c1-23(2,3)17-8-10-18(11-9-17)28-21-6-4-5-20(19(21)15-26-28)27-22(29)12-7-16-13-24-25-14-16/h8-11,13-15,20H,4-7,12H2,1-3H3,(H,24,25)(H,27,29)
• InChIKey: GHCVBTLMUWFBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.235089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8844912
• LogD (pH = 7.4): 3.8847117
• Log P: 3.8847146
• Molar Refractivity: 116.2264 cm^3
• Polarizability: 44.382706 Å^3
• Polar Surface Area: 75.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -6.29
• Polar Surface Area: 75.6 Å^2