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

• ChemBase ID: 832641
• Molecular Formular: C26H35N5O
• Molecular Mass: 433.589
• Monoisotopic Mass: 433.28416077
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N1CCCCCC1
• InChI: InChI=1S/C26H35N5O/c1-2-31-24-12-11-20(27-14-13-19-18-28-23-10-6-5-9-21(19)23)17-22(24)25(29-31)26(32)30-15-7-3-4-8-16-30/h5-6,9-10,18,20,27-28H,2-4,7-8,11-17H2,1H3
• InChIKey: FYQVTPTVBSFJRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.167572
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7844441
• LogD (pH = 7.4): 1.4798522
• Log P: 4.003916
• Molar Refractivity: 141.0222 cm^3
• Polarizability: 50.326218 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -6.16
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5