4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 864225
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C17H24N4O2/c22-15-7-8-20(9-10-21(15)11-12-5-6-12)17(23)16-13-3-1-2-4-14(13)18-19-16/h12H,1-11H2,(H,18,19)
• InChIKey: OIOZLZNXRUHAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.329181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78594893
• LogD (pH = 7.4): 0.78600025
• Log P: 0.7860514
• Molar Refractivity: 87.9257 cm^3
• Polarizability: 32.818916 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.8
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3