2-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 500244
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(C(=O)N2CC(CC(=O)O)CNCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCNCC(C1)CC(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-26-16-5-3-2-4-15(16)22-12-14(10-20-22)18(25)21-7-6-19-9-13(11-21)8-17(23)24/h2-5,10,12-13,19H,6-9,11H2,1H3,(H,23,24)
• InChIKey: HKAHVVFAZGIATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: (1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-1,4-diazepan-6-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6640666
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1488764
• LogD (pH = 7.4): -2.158044
• Log P: -2.1457183
• Molar Refractivity: 96.0583 cm^3
• Polarizability: 36.9962 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -2.21
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5