4-chloro-3-methyl-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole

• ChemBase ID: 702127
• Molecular Formular: C12H19ClN4
• Molecular Mass: 254.75906
• Monoisotopic Mass: 254.12982431
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1n[nH]c(c1Cl)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C12H19ClN4/c1-9-12(13)11(15-14-9)8-16-5-6-17-4-2-3-10(17)7-16/h10H,2-8H2,1H3,(H,14,15)
• InChIKey: QBAPXQKEEPXKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-5-methyl-2H-pyrazole
• Synonyms: 2-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.184868
• LogD (pH = 7.4): -0.8592722
• Log P: 1.1869266
• Molar Refractivity: 70.8232 cm^3
• Polarizability: 27.130655 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -0.95
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 2