1-(2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

• ChemBase ID: 688469
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H28N8O/c1-14-11-15(2)26(21-14)16-3-6-24(12-16)18(27)17-13-25(22-20-17)10-9-23-7-4-19-5-8-23/h11,13,16,19H,3-10,12H2,1-2H3
• InChIKey: CTQIPXAQIVYHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine
• IUPAC Traditional name: 1-(2-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}ethyl)piperazine
• Synonyms: 1-[2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: -1.29
• LOG S: -2.12

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4538546
• LogD (pH = 7.4): -2.128712
• Log P: -0.30449677
• Molar Refractivity: 125.8929 cm^3
• Polarizability: 38.993225 Å^3
• Polar Surface Area: 84.11 Å^2