3-(azepane-1-carbonyl)-1-propyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 702542
• Molecular Formular: C21H31N5OS
• Molecular Mass: 401.56874
• Monoisotopic Mass: 401.22493164
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1nccs1)C(=O)N1CCCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nccs1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H31N5OS/c1-2-10-26-18-8-7-16(23-15-19-22-9-13-28-19)14-17(18)20(24-26)21(27)25-11-5-3-4-6-12-25/h9,13,16,23H,2-8,10-12,14-15H2,1H3
• InChIKey: ZFSJQBXHMGVKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-propyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-propyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-propyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7248955
• LogD (pH = 7.4): 2.4087064
• Log P: 2.870974
• Molar Refractivity: 124.2401 cm^3
• Polarizability: 42.973896 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: 2.29
• LOG S: -4.93
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4