1-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isoquinoline

• ChemBase ID: 575040
• Molecular Formular: C22H29N5
• Molecular Mass: 363.49916
• Monoisotopic Mass: 363.24229595
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCN(c2c3c(ccn2)cccc3)CC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCN(CC1)c1nccc2c1cccc2)C)C
• InChI: InChI=1S/C22H29N5/c1-16(2)27-18(4)21(17(3)24-27)15-25-11-13-26(14-12-25)22-20-8-6-5-7-19(20)9-10-23-22/h5-10,16H,11-15H2,1-4H3
• InChIKey: XWYUHYPXSWDLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1972044
• LogD (pH = 7.4): 3.1677182
• Log P: 3.5513186
• Molar Refractivity: 123.5681 cm^3
• Polarizability: 43.495117 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: 2.93
• LOG S: -3.35
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4