3-(azepane-1-carbonyl)-1-ethyl-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 786846
• Molecular Formular: C24H35N5O
• Molecular Mass: 409.5676
• Monoisotopic Mass: 409.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCc1ccncc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H35N5O/c1-2-29-22-10-9-20(26-13-7-8-19-11-14-25-15-12-19)18-21(22)23(27-29)24(30)28-16-5-3-4-6-17-28/h11-12,14-15,20,26H,2-10,13,16-18H2,1H3
• InChIKey: OADAIUAXVHRWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-ethyl-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-ethyl-N-[3-(pyridin-4-yl)propyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-ethyl-N-[3-(4-pyridinyl)propyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41480812
• LogD (pH = 7.4): 0.69544697
• Log P: 3.1320498
• Molar Refractivity: 132.3798 cm^3
• Polarizability: 46.049786 Å^3
• Polar Surface Area: 63.05 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: 1.91
• LOG S: -5.29
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6