1-(3-chloro-5-methylpyridin-2-yl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase ID: 615309
• Molecular Formular: C19H28ClN5
• Molecular Mass: 361.91212
• Monoisotopic Mass: 361.2033236
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2ncc(cc2Cl)C)CC1
• Canonical SMILES: Cc1cnc(c(c1)Cl)N1CCN(CC1)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H28ClN5/c1-13(2)25-16(5)17(15(4)22-25)12-23-6-8-24(9-7-23)19-18(20)10-14(3)11-21-19/h10-11,13H,6-9,12H2,1-5H3
• InChIKey: LUUPQTBMPYUFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-5-methylpyridin-2-yl)-4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC Traditional name: 1-(3-chloro-5-methylpyridin-2-yl)-4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]piperazine
• Synonyms: 1-(3-chloro-5-methylpyridin-2-yl)-4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4274962
• LogD (pH = 7.4): 3.5974076
• Log P: 3.6793082
• Molar Refractivity: 116.9639 cm^3
• Polarizability: 39.590004 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -4.07
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4