1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 772256
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(cn2c1cccc2)CN1CC(CN(C(=O)c2n[nH]cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cc[nH]n1)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H20N6O2/c24-14-11-21(9-13-10-22-6-2-1-3-16(22)19-13)7-8-23(12-14)17(25)15-4-5-18-20-15/h1-6,10,14,24H,7-9,11-12H2,(H,18,20)
• InChIKey: GHPCVDMGLSFLHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-(1H-pyrazole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-(1H-pyrazol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0907081
• LogD (pH = 7.4): -0.26520416
• Log P: -0.22969419
• Molar Refractivity: 94.2266 cm^3
• Polarizability: 35.026764 Å^3
• Polar Surface Area: 89.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.68
• LOG S: -1.56
• Polar Surface Area: 89.76 Å^2
• Rotatable Bonds: 3