1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 463688
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(nnn(c1)CCN(CCC(c1oc(cc1)C)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(CCC(c1ccc(o1)C)C)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-16(20-5-4-17(2)29-20)8-11-26(3)12-13-27-15-19(24-25-27)21(28)23-14-18-6-9-22-10-7-18/h4-7,9-10,15-16H,8,11-14H2,1-3H3,(H,23,28)
• InChIKey: DOTXEZPYRVCMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{methyl[3-(5-methylfuran-2-yl)butyl]amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{methyl[3-(5-methyl-2-furyl)butyl]amino}ethyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3729848
• LogD (pH = 7.4): 0.33324125
• Log P: 1.9324182
• Molar Refractivity: 123.5311 cm^3
• Polarizability: 42.13579 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.09
• LOG S: -4.54
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 10