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

• ChemBase ID: 346069
• Molecular Formular: C28H35N5O
• Molecular Mass: 457.6104
• Monoisotopic Mass: 457.28416077
• SMILES: c12c(nn(c1CCC(C2)N1CCC(Cc2ccccc2)CC1)CC)C(=O)NCc1ccncc1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C28H35N5O/c1-2-33-26-9-8-24(32-16-12-22(13-17-32)18-21-6-4-3-5-7-21)19-25(26)27(31-33)28(34)30-20-23-10-14-29-15-11-23/h3-7,10-11,14-15,22,24H,2,8-9,12-13,16-20H2,1H3,(H,30,34)
• InChIKey: MVBFAAJFMPCRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperidin-1-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(4-benzylpiperidin-1-yl)-1-ethyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(4-benzyl-1-piperidinyl)-1-ethyl-N-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7389447
• LogD (pH = 7.4): 2.4961367
• Log P: 3.9790149
• Molar Refractivity: 148.0654 cm^3
• Polarizability: 51.96579 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -6.81
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6