1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 511245
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C(=O)(N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O)N1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C(=O)N1CCOCC1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H27N5O3/c23-15-11-20(10-14-9-16(19-18-14)13-1-2-13)3-4-22(12-15)17(24)21-5-7-25-8-6-21/h9,13,15,23H,1-8,10-12H2,(H,18,19)
• InChIKey: PZJJNCHWIDLABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(morpholine-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(morpholin-4-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1704445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4271547
• LogD (pH = 7.4): -0.640383
• Log P: -0.6110208
• Molar Refractivity: 93.9847 cm^3
• Polarizability: 35.88904 Å^3
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.75
• Polar Surface Area: 84.93 Å^2
• Rotatable Bonds: 3