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

• ChemBase ID: 445281
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)c2nccnc2)CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnccn1)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H22N6O2/c24-14-10-22(9-13-7-15(21-20-13)12-1-2-12)5-6-23(11-14)17(25)16-8-18-3-4-19-16/h3-4,7-8,12,14,24H,1-2,5-6,9-11H2,(H,20,21)
• InChIKey: RFNKGNQJTOJCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -2.05

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.171273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3061212
• LogD (pH = 7.4): -0.7178741
• Log P: -0.70164704
• Molar Refractivity: 92.4248 cm^3
• Polarizability: 35.00375 Å^3
• Polar Surface Area: 98.24 Å^2