(3S)-4-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one

• ChemBase ID: 780080
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2cnc3c2cccc3)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-17(25)22(2)7-8-24(12)18(26)15-9-13(20-21-15)10-23-11-19-14-5-3-4-6-16(14)23/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,20,21)/t12-/m0/s1
• InChIKey: UPOAMBRMBVMYJC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• IUPAC Traditional name: (3S)-4-[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-1,3-dimethylpiperazin-2-one
• Synonyms: (3S*)-4-{[5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-1,3-dimethyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.435351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34619004
• LogD (pH = 7.4): 0.62171936
• Log P: 0.63131315
• Molar Refractivity: 96.7676 cm^3
• Polarizability: 37.18538 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -2.25
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 3