2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

• ChemBase ID: 740692
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H24N4O3/c1-10-13(11(2)18-17-10)3-4-14(20)19-6-5-16-8-12(9-19)7-15(21)22/h12,16H,3-9H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: GHDWBUFBXNZPHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• IUPAC Traditional name: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid
• Synonyms: {1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepan-6-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1635737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0286012
• LogD (pH = 7.4): -3.0255706
• Log P: -3.0170672
• Molar Refractivity: 83.3144 cm^3
• Polarizability: 31.643429 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -1.76
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5