N-[3-(1H-indazol-1-yl)propyl]-1-methylazepane-2-carboxamide

• ChemBase ID: 734188
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H26N4O/c1-21-12-6-2-3-10-17(21)18(23)19-11-7-13-22-16-9-5-4-8-15(16)14-20-22/h4-5,8-9,14,17H,2-3,6-7,10-13H2,1H3,(H,19,23)
• InChIKey: JNWHHODFHOACNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-1-methylazepane-2-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.699879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82857096
• LogD (pH = 7.4): 0.94248503
• Log P: 1.9001958
• Molar Refractivity: 103.4654 cm^3
• Polarizability: 36.92147 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -3.48
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5