1-methyl-5-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 720175
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: N1(C(=O)c2cc3nnn(c3cc2)C)C(C2N(CC1)CCC2)C
• Canonical SMILES: CC1C2CCCN2CCN1C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H21N5O/c1-11-14-4-3-7-20(14)8-9-21(11)16(22)12-5-6-15-13(10-12)17-18-19(15)2/h5-6,10-11,14H,3-4,7-9H2,1-2H3
• InChIKey: HNLONUROJMOWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-{1-methyl-octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-methyl-5-{1-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2,3-benzotriazole
• Synonyms: 1-methyl-5-[(1-methylhexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6503375
• LogD (pH = 7.4): 0.016295968
• Log P: 1.4522098
• Molar Refractivity: 95.826 cm^3
• Polarizability: 33.165176 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -1.53
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 1