1-ethyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 595285
• Molecular Formular: C20H34N4O
• Molecular Mass: 346.51016
• Monoisotopic Mass: 346.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCC(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H34N4O/c1-4-24-18-9-8-16(21-11-10-15(2)3)14-17(18)19(22-24)20(25)23-12-6-5-7-13-23/h15-16,21H,4-14H2,1-3H3
• InChIKey: NMBDUBAVQJPUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-N-(3-methylbutyl)-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-N-(3-methylbutyl)-3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15653905
• LogD (pH = 7.4): 0.6018652
• Log P: 3.0583687
• Molar Refractivity: 114.3893 cm^3
• Polarizability: 39.272896 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -4.88
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4