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

• ChemBase ID: 690967
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCNCC1)CCc1ccccn1
• InChI: InChI=1S/C17H25N7O/c1-22(9-5-15-4-2-3-6-19-15)17(25)16-14-24(21-20-16)13-12-23-10-7-18-8-11-23/h2-4,6,14,18H,5,7-13H2,1H3
• InChIKey: VIKOGIVXPWNGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.17851
• LogD (pH = 7.4): -1.8127054
• Log P: 0.012074265
• Molar Refractivity: 107.2256 cm^3
• Polarizability: 36.627705 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.56
• LOG S: -0.38
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7