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

• ChemBase ID: 836274
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)CCCc1nccn1C
• InChI: InChI=1S/C18H29N7O/c1-23-13-10-20-17(23)7-5-11-24(2)18(26)16-14-25(22-21-16)12-8-15-6-3-4-9-19-15/h10,13-15,19H,3-9,11-12H2,1-2H3
• InChIKey: BIGSMHLISKOWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2283192
• LogD (pH = 7.4): -2.1176705
• Log P: 0.73828185
• Molar Refractivity: 112.4657 cm^3
• Polarizability: 38.26638 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -2.25
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 8