5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 844499
• Molecular Formular: C28H41N5O
• Molecular Mass: 463.65804
• Monoisotopic Mass: 463.33111096
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC1CCN(Cc2ccccc2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC1CCN(CC1)Cc1ccccc1)CC1CCCCC1
• InChI: InChI=1S/C28H41N5O/c1-29-28(34)27-25-18-24(12-13-26(25)33(31-27)20-22-10-6-3-7-11-22)30-23-14-16-32(17-15-23)19-21-8-4-2-5-9-21/h2,4-5,8-9,22-24,30H,3,6-7,10-20H2,1H3,(H,29,34)
• InChIKey: RLNRLYIUNFOXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[(1-benzylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-[(1-benzyl-4-piperidinyl)amino]-1-(cyclohexylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1601872
• LogD (pH = 7.4): 1.0789357
• Log P: 3.882163
• Molar Refractivity: 149.9885 cm^3
• Polarizability: 53.35505 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -5.54
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7