1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase ID: 328333
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(=O)N(CC(C1)OCC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(OCC2CC2)CN(C(=O)C1)Cc1ccccc1)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H32N4O3/c1-18-12-19(2)28(25-18)11-10-23(29)27-15-22(31-17-21-8-9-21)14-26(24(30)16-27)13-20-6-4-3-5-7-20/h3-7,12,21-22H,8-11,13-17H2,1-2H3
• InChIKey: FWHRTPAAQGFEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-1,4-diazepan-2-one
• Synonyms: 1-benzyl-6-(cyclopropylmethoxy)-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.549122
• LogD (pH = 7.4): 1.5521145
• Log P: 1.5521528
• Molar Refractivity: 130.1017 cm^3
• Polarizability: 45.85207 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.03
• LOG S: -3.24
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8