1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 849819
• Molecular Formular: C25H30N4
• Molecular Mass: 386.5325
• Monoisotopic Mass: 386.24704698
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: c1cc(CN2CCN(CC2)C2CCc3c(C2)cccc3)cc(c1)Cn1cccn1
• InChI: InChI=1S/C25H30N4/c1-2-8-24-18-25(10-9-23(24)7-1)28-15-13-27(14-16-28)19-21-5-3-6-22(17-21)20-29-12-4-11-26-29/h1-8,11-12,17,25H,9-10,13-16,18-20H2
• InChIKey: APSJKHLGBWQXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-[3-(1H-pyrazol-1-ylmethyl)benzyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3164914
• LogD (pH = 7.4): 2.9504185
• Log P: 4.4714537
• Molar Refractivity: 131.1152 cm^3
• Polarizability: 46.150116 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -3.62
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5