1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 622320
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c12c(nn(c1CCC(C2)N1CC=C(CC1)c1ccccc1)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(=CC1)c1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C27H31N5O/c1-2-32-25-9-8-23(31-16-12-22(13-17-31)21-6-4-3-5-7-21)18-24(25)26(30-32)27(33)29-19-20-10-14-28-15-11-20/h3-7,10-12,14-15,23H,2,8-9,13,16-19H2,1H3,(H,29,33)
• InChIKey: RQNVVKYTNZNRKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-ethyl-5-(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5942197
• LogD (pH = 7.4): 2.4739273
• Log P: 3.4235077
• Molar Refractivity: 144.1604 cm^3
• Polarizability: 50.033207 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.68
• LOG S: -6.69
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5