1-cyclohexyl-4-[2-(1H-indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 329285
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C26H31N5O3/c32-25(18-31-24-11-5-4-8-21(24)14-28-31)29-15-23(34-19-20-7-6-12-27-13-20)16-30(26(33)17-29)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2
• InChIKey: FHXZZJTTWLGGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-[2-(1H-indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-cyclohexyl-4-[2-(indazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-cyclohexyl-4-(1H-indazol-1-ylacetyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.412582
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7439485
• LogD (pH = 7.4): 1.8032818
• Log P: 1.8041072
• Molar Refractivity: 138.9041 cm^3
• Polarizability: 50.761395 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.49
• LOG S: -3.3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6