N,N-dimethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-amine

• ChemBase ID: 602601
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C18H24N4O/c1-21(2)16-4-3-12-22(13-10-16)18(23)15-7-5-14(6-8-15)17-9-11-19-20-17/h5-9,11,16H,3-4,10,12-13H2,1-2H3,(H,19,20)
• InChIKey: XUFNJLMIBJJTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-amine
• IUPAC Traditional name: N,N-dimethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-amine
• Synonyms: N,N-dimethyl-1-[4-(1H-pyrazol-3-yl)benzoyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2842531
• LogD (pH = 7.4): -0.21220672
• Log P: 2.1526668
• Molar Refractivity: 93.4771 cm^3
• Polarizability: 36.464745 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.93
• LOG S: -2.27
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3