N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-2-yl)propanamide

• ChemBase ID: 672125
• Molecular Formular: C25H30N4O
• Molecular Mass: 402.5319
• Monoisotopic Mass: 402.2419616
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCc1ncccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCc1ccccn1
• InChI: InChI=1S/C25H30N4O/c1-25(2,3)18-10-13-20(14-11-18)29-23-9-6-8-22(21(23)17-27-29)28-24(30)15-12-19-7-4-5-16-26-19/h4-5,7,10-11,13-14,16-17,22H,6,8-9,12,15H2,1-3H3,(H,28,30)
• InChIKey: HUFOAORVFZTIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-2-yl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(pyridin-2-yl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-pyridinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.055549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1905336
• LogD (pH = 7.4): 4.236158
• Log P: 4.2367744
• Molar Refractivity: 119.9583 cm^3
• Polarizability: 46.693943 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.17
• LOG S: -7.13
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6