4-benzyl-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase ID: 823246
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: N1(C(=O)CCN(C(=O)CCn2ncc(c2)Cl)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-2-18-15-23(19(26)9-11-24-14-17(21)12-22-24)10-8-20(27)25(18)13-16-6-4-3-5-7-16/h3-7,12,14,18H,2,8-11,13,15H2,1H3
• InChIKey: YJMYJZFKFOSGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-ethyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-1-[3-(4-chloropyrazol-1-yl)propanoyl]-3-ethyl-1,4-diazepan-5-one
• Synonyms: 4-benzyl-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-ethyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2079923
• LogD (pH = 7.4): 2.208007
• Log P: 2.2080073
• Molar Refractivity: 116.1518 cm^3
• Polarizability: 40.590687 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.55
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6