1-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 717246
• Molecular Formular: C22H28N6O2
• Molecular Mass: 408.49672
• Monoisotopic Mass: 408.22737417
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N1CCC(n2c(=O)[nH]c3c2cccc3)CC1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H28N6O2/c1-15(2)26-11-12-27-17(14-26)13-19(24-27)21(29)25-9-7-16(8-10-25)28-20-6-4-3-5-18(20)23-22(28)30/h3-6,13,15-16H,7-12,14H2,1-2H3,(H,23,30)
• InChIKey: IZLVBZLDVFCCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(1-{5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6772137
• LogD (pH = 7.4): 1.5389603
• Log P: 1.5752499
• Molar Refractivity: 127.6535 cm^3
• Polarizability: 43.264084 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.37
• Polar Surface Area: 79.16 Å^2
• Rotatable Bonds: 3