1-(furan-3-ylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 401542
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: c1(C(=O)N2CC(CN(Cc3cocc3)CC2)O)cn(nc1)C
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnn(c1)C)Cc1cocc1
• InChI: InChI=1S/C15H20N4O3/c1-17-8-13(6-16-17)15(21)19-4-3-18(9-14(20)10-19)7-12-2-5-22-11-12/h2,5-6,8,11,14,20H,3-4,7,9-10H2,1H3
• InChIKey: DNZQEHSSVRLDTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-(1-methylpyrazole-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(3-furylmethyl)-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5289638
• LogD (pH = 7.4): -0.31480253
• Log P: -0.21939842
• Molar Refractivity: 92.9718 cm^3
• Polarizability: 30.715471 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.18
• LOG S: -1.72
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 3