3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 720962
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCOC)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCOC)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-3-11-24-18-9-8-16(21-10-14-26-2)15-17(18)19(22-24)20(25)23-12-6-4-5-7-13-23/h16,21H,3-15H2,1-2H3
• InChIKey: MJAKHKZKISECLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-N-(2-methoxyethyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-N-(2-methoxyethyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7104781
• LogD (pH = 7.4): 0.69024545
• Log P: 2.367566
• Molar Refractivity: 116.1356 cm^3
• Polarizability: 39.970886 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.61
• LOG S: -3.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4