4-(cyclopropylmethyl)-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 513609
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)CC2CC2)C(C)C)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H28N4O3/c1-14(2)20-13-25(10-9-21(28)26(20)12-15-3-4-15)22(29)19-11-18(23-24-19)16-5-7-17(27)8-6-16/h5-8,11,14-15,20,27H,3-4,9-10,12-13H2,1-2H3,(H,23,24)
• InChIKey: AALHOVUMWDHLLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134528
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4933405
• LogD (pH = 7.4): 2.4856257
• Log P: 2.4934618
• Molar Refractivity: 111.0268 cm^3
• Polarizability: 43.37505 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5