4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-chloro-3-ethyl-1-methyl-1H-pyrazole

• ChemBase ID: 863470
• Molecular Formular: C15H25ClN4
• Molecular Mass: 296.8388
• Monoisotopic Mass: 296.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]2N(CCC1)CCC2
• Canonical SMILES: CCc1nn(c(c1CN1CCCN2[C@H](C1)CCC2)Cl)C
• InChI: InChI=1S/C15H25ClN4/c1-3-14-13(15(16)18(2)17-14)11-19-7-5-9-20-8-4-6-12(20)10-19/h12H,3-11H2,1-2H3/t12-/m0/s1
• InChIKey: LNNMWFXGEJXUBH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-chloro-3-ethyl-1-methyl-1H-pyrazole
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-5-chloro-3-ethyl-1-methylpyrazole
• Synonyms: (9aS)-2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6600218
• LogD (pH = 7.4): -1.0261008
• Log P: 1.8661078
• Molar Refractivity: 95.6551 cm^3
• Polarizability: 32.56948 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -2.18
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3