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

• ChemBase ID: 558139
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1cnccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccnc1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H33N5O/c1-2-28-21-10-9-19(25-13-11-18-8-7-12-24-17-18)16-20(21)22(26-28)23(29)27-14-5-3-4-6-15-27/h7-8,12,17,19,25H,2-6,9-11,13-16H2,1H3
• InChIKey: CJJHKJMDPJHXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51383907
• LogD (pH = 7.4): 0.4383878
• Log P: 2.6874812
• Molar Refractivity: 127.7788 cm^3
• Polarizability: 44.208725 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -4.87
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5