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

• ChemBase ID: 753137
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c2c(cn1)C(NC(=O)C1(CCNCC1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-6-4-8-19(16(15)2)26-20-9-5-7-18(17(20)14-24-26)25-21(27)22(3)10-12-23-13-11-22/h4,6,8,14,18,23H,5,7,9-13H2,1-3H3,(H,25,27)
• InChIKey: OVDSJYOULWZBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577591
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21800268
• LogD (pH = 7.4): 0.82267576
• Log P: 3.4430008
• Molar Refractivity: 109.5652 cm^3
• Polarizability: 42.39598 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.13
• LOG S: -5.4
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3