4-(cyclopropylmethyl)-1-(1H-imidazol-4-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 532801
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc[nH]c1)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c[nH]cn1)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)15-10-19(9-14-7-17-11-18-14)6-5-16(21)20(15)8-13-3-4-13/h7,11-13,15H,3-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: URZYFJDBPSVZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-(1H-imidazol-4-ylmethyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-(1H-imidazol-4-ylmethyl)-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-(1H-imidazol-4-ylmethyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31445765
• LogD (pH = 7.4): 0.96672636
• Log P: 1.1461726
• Molar Refractivity: 82.8203 cm^3
• Polarizability: 32.35713 Å^3
• Polar Surface Area: 52.23 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: 1.05
• LOG S: -2.21
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5