5-(cyclohexylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 700097
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCCC1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCCC1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C22H32N4O2/c1-3-26-20-12-11-17(23-16-8-5-4-6-9-16)14-19(20)21(24-26)22(27)25(2)15-18-10-7-13-28-18/h7,10,13,16-17,23H,3-6,8-9,11-12,14-15H2,1-2H3
• InChIKey: PUUAJTJFOFWFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclohexylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-(cyclohexylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(cyclohexylamino)-1-ethyl-N-(2-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0420511
• LogD (pH = 7.4): 0.59471726
• Log P: 3.1810749
• Molar Refractivity: 121.8428 cm^3
• Polarizability: 42.050873 Å^3
• Polar Surface Area: 63.3 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: 2.57
• LOG S: -4.65
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5