5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 358862
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCCCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCCCCCC1)C)Cc1ccco1
• InChI: InChI=1S/C22H32N4O2/c1-24(16-18-9-8-14-28-18)22(27)21-19-15-17(10-11-20(19)25(2)23-21)26-12-6-4-3-5-7-13-26/h8-9,14,17H,3-7,10-13,15-16H2,1-2H3
• InChIKey: KUHZTCRYROHVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(1-azocanyl)-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2018949
• LogD (pH = 7.4): 1.1767793
• Log P: 3.1475477
• Molar Refractivity: 122.7187 cm^3
• Polarizability: 42.051018 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.96
• LOG S: -3.7
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4