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

• ChemBase ID: 447513
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)CCc1cnccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CCc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-16-6-3-9-21(17(16)2)27-22-10-4-8-20(19(22)15-25-27)26-23(28)12-11-18-7-5-13-24-14-18/h3,5-7,9,13-15,20H,4,8,10-12H2,1-2H3,(H,26,28)
• InChIKey: ZUGLSQCVHZMTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.354596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7526526
• LogD (pH = 7.4): 3.8433216
• Log P: 3.8446448
• Molar Refractivity: 111.7986 cm^3
• Polarizability: 42.927925 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -6.13
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5