N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 368684
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(C(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)ncn[nH]1
• Canonical SMILES: COCCN(C(=O)c1ncn[nH]1)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5O2/c1-28-10-9-26(21(27)20-22-15-23-24-20)14-16-5-4-8-25(13-16)19-11-17-6-2-3-7-18(17)12-19/h2-3,6-7,15-16,19H,4-5,8-14H2,1H3,(H,22,23,24)
• InChIKey: CYCSWQFZKLXDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.046858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7439011
• LogD (pH = 7.4): -0.1475857
• Log P: -0.121581845
• Molar Refractivity: 110.8297 cm^3
• Polarizability: 41.40575 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.52
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7