1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

• ChemBase ID: 608009
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CC(CN(CC1)CCO)O
• Canonical SMILES: OCCN1CCN(CC(C1)O)C(=O)c1c(C)n[nH]c1C1CC1
• InChI: InChI=1S/C15H24N4O3/c1-10-13(14(17-16-10)11-2-3-11)15(22)19-5-4-18(6-7-20)8-12(21)9-19/h11-12,20-21H,2-9H2,1H3,(H,16,17)
• InChIKey: AWPSWNMQJBQRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-4-(2-hydroxyethyl)-1,4-diazepan-6-ol
• Synonyms: 1-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-4-(2-hydroxyethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8356743
• LogD (pH = 7.4): -1.3517648
• Log P: -1.1431943
• Molar Refractivity: 83.8567 cm^3
• Polarizability: 31.441671 Å^3
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.48
• LOG S: -2.35
• Polar Surface Area: 92.69 Å^2
• Rotatable Bonds: 4