3-(azepane-1-carbonyl)-1-methyl-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 610545
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCOC(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(OCCNC1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)26-13-10-21-16-8-9-18-17(14-16)19(22-23(18)3)20(25)24-11-6-4-5-7-12-24/h15-16,21H,4-14H2,1-3H3
• InChIKey: KAYWWCOIFBMTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-[2-(propan-2-yloxy)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(2-isopropoxyethyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-(2-isopropoxyethyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -4.2

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8166124
• LogD (pH = 7.4): 0.5837315
• Log P: 2.2616189
• Molar Refractivity: 116.0304 cm^3
• Polarizability: 39.971054 Å^3
• Polar Surface Area: 59.39 Å^2