1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 653581
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCO)C(=O)NC
• Canonical SMILES: OCCNC1CCc2c(C1)c(nn2CC1CCCCC1)C(=O)NC
• InChI: InChI=1S/C18H30N4O2/c1-19-18(24)17-15-11-14(20-9-10-23)7-8-16(15)22(21-17)12-13-5-3-2-4-6-13/h13-14,20,23H,2-12H2,1H3,(H,19,24)
• InChIKey: WAXNFBUMHRDBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-5-[(2-hydroxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6590861
• LogD (pH = 7.4): -0.30661067
• Log P: 1.4407817
• Molar Refractivity: 106.2171 cm^3
• Polarizability: 36.222366 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.73
• LOG S: -3.44
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6