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

• ChemBase ID: 422479
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1nccs1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1nccs1)C)N1CCCCCC1
• InChI: InChI=1S/C19H27N5OS/c1-23-16-7-6-14(21-13-17-20-8-11-26-17)12-15(16)18(22-23)19(25)24-9-4-2-3-5-10-24/h8,11,14,21H,2-7,9-10,12-13H2,1H3
• InChIKey: RHYHSTFWCRDGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-carbonyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 3-(azepane-1-carbonyl)-1-methyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 3-(1-azepanylcarbonyl)-1-methyl-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): -0.15585725
• LogD (pH = 7.4): 1.5283567
• Log P: 1.9916437
• Molar Refractivity: 114.9675 cm^3
• Polarizability: 39.300495 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.23
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4