N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 551318
• Molecular Formular: C17H28N8O
• Molecular Mass: 360.45722
• Monoisotopic Mass: 360.23860756
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H28N8O/c1-22(7-3-4-15-12-19-23(2)13-15)17(26)16-14-25(21-20-16)11-10-24-8-5-18-6-9-24/h12-14,18H,3-11H2,1-2H3
• InChIKey: RXBDQFBENDHAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.074365
• LogD (pH = 7.4): -1.7518455
• Log P: 0.07235199
• Molar Refractivity: 123.4647 cm^3
• Polarizability: 37.952946 Å^3
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.69
• LOG S: -1.7
• Polar Surface Area: 84.11 Å^2
• Rotatable Bonds: 8