1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(thiophene-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 592554
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: N1(C(=O)c2sccc2)CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cccs1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N4O2S/c22-14-10-20(9-13-8-15(19-18-13)12-3-4-12)5-6-21(11-14)17(23)16-2-1-7-24-16/h1-2,7-8,12,14,22H,3-6,9-11H2,(H,18,19)
• InChIKey: VZDSFUBMTYHJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171291
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7520864
• LogD (pH = 7.4): 1.2487227
• Log P: 1.2607288
• Molar Refractivity: 94.0005 cm^3
• Polarizability: 35.45294 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -2.38
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4