1-(1H-pyrazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol

• ChemBase ID: 770555
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c12c(cnn1cccn2)CN1CC(CN(C(=O)c2n[nH]cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1n[nH]cc1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H19N7O2/c24-13-10-21(9-12-8-19-23-5-1-3-17-15(12)23)6-7-22(11-13)16(25)14-2-4-18-20-14/h1-5,8,13,24H,6-7,9-11H2,(H,18,20)
• InChIKey: WACXPDOAPXBWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-pyrazole-3-carbonyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• Synonyms: 1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4539359
• LogD (pH = 7.4): -0.4692863
• Log P: -0.41774288
• Molar Refractivity: 102.586 cm^3
• Polarizability: 34.15927 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.72
• LOG S: -0.68
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 3