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

• ChemBase ID: 615042
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc2c(nc1)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cnc2c(c1)cccc2)C)N1CCCCCC1
• InChI: InChI=1S/C25H31N5O/c1-29-23-11-10-20(26-16-18-14-19-8-4-5-9-22(19)27-17-18)15-21(23)24(28-29)25(31)30-12-6-2-3-7-13-30/h4-5,8-9,14,17,20,26H,2-3,6-7,10-13,15-16H2,1H3
• InChIKey: UDGLGHYRWCFLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3059491
• LogD (pH = 7.4): 1.6311451
• Log P: 3.417339
• Molar Refractivity: 134.3534 cm^3
• Polarizability: 48.12825 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: 2.31
• LOG S: -5.55
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4