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

• ChemBase ID: 373642
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c(cc([nH]1)CN1CC(CN(c2ccncc2)CC1)O)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H23N5O/c23-16-11-21(10-14-9-17(20-19-14)13-1-2-13)7-8-22(12-16)15-3-5-18-6-4-15/h3-6,9,13,16,23H,1-2,7-8,10-12H2,(H,19,20)
• InChIKey: WPEDXPHVQZHIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6977483
• LogD (pH = 7.4): -0.086196326
• Log P: 0.9402265
• Molar Refractivity: 90.5105 cm^3
• Polarizability: 34.147575 Å^3
• Polar Surface Area: 68.28 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: 0.65
• LOG S: -1.03
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4