4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carbaldehyde

• ChemBase ID: 553421
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C=O)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H35N5O2/c1-2-9-27-20-8-7-18(25-14-12-24(17-28)13-15-25)16-19(20)21(23-27)22(29)26-10-5-3-4-6-11-26/h17-18H,2-16H2,1H3
• InChIKey: SDFJUFKRPFGWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-[3-(azepane-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperazine-1-carbaldehyde
• Synonyms: 4-[3-(1-azepanylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67098665
• LogD (pH = 7.4): 1.755942
• Log P: 1.8229048
• Molar Refractivity: 126.2176 cm^3
• Polarizability: 43.45113 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.42
• LOG S: -2.27
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2