1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 503799
• Molecular Formular: C15H23N5O2S
• Molecular Mass: 337.44042
• Monoisotopic Mass: 337.157246
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C(CO)CC)Cc1ccc(s1)C
• InChI: InChI=1S/C15H23N5O2S/c1-3-12(10-21)20(8-13-5-4-11(2)23-13)15(22)14-9-19(7-6-16)18-17-14/h4-5,9,12,21H,3,6-8,10,16H2,1-2H3
• InChIKey: XPSQDYGBYYFDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5606964
• LogD (pH = 7.4): -0.7329515
• Log P: 1.4392997
• Molar Refractivity: 101.5619 cm^3
• Polarizability: 34.128017 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.16
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 8