1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine

• ChemBase ID: 614453
• Molecular Formular: C16H21ClN4
• Molecular Mass: 304.81774
• Monoisotopic Mass: 304.14547437
• SMILES: n1(ncc(c1)CN1CCC(N)CCC1)c1c(Cl)cccc1
• Canonical SMILES: NC1CCCN(CC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C16H21ClN4/c17-15-5-1-2-6-16(15)21-12-13(10-19-21)11-20-8-3-4-14(18)7-9-20/h1-2,5-6,10,12,14H,3-4,7-9,11,18H2
• InChIKey: UYPVIXSLUMCFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine
• IUPAC Traditional name: 1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}azepan-4-amine
• Synonyms: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}azepan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.934597
• LogD (pH = 7.4): -0.91388077
• Log P: 2.3330462
• Molar Refractivity: 87.7936 cm^3
• Polarizability: 34.499725 Å^3
• Polar Surface Area: 47.08 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: 2.64
• LOG S: -2.67
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3