1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 330784
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(CN(c2nccnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cnccn1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20N6O2/c23-11-9-21(14-8-17-4-5-18-14)6-7-22(10-11)16(24)15-12-2-1-3-13(12)19-20-15/h4-5,8,11,23H,1-3,6-7,9-10H2,(H,19,20)
• InChIKey: LRURTESFYKQFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(pyrazin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-pyrazin-2-yl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9457394E-5
• LogD (pH = 7.4): 6.77559E-5
• Log P: 6.9286E-5
• Molar Refractivity: 89.6687 cm^3
• Polarizability: 32.732166 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.65
• LOG S: -1.5
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 2