1-{2-[(2-methylpropyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 748265
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: c1(nnn(c1)CCNCC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CNCCn1nnc(c1)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C14H21N5OS/c1-11(2)8-15-5-6-19-10-13(17-18-19)14(20)16-9-12-4-3-7-21-12/h3-4,7,10-11,15H,5-6,8-9H2,1-2H3,(H,16,20)
• InChIKey: QJFSHJQYXNXBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-methylpropyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(2-methylpropyl)amino]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(isobutylamino)ethyl]-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.579901
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2223656
• LogD (pH = 7.4): -0.5352206
• Log P: 1.8637031
• Molar Refractivity: 94.8926 cm^3
• Polarizability: 31.71717 Å^3
• Polar Surface Area: 71.84 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: 1.55
• LOG S: -3.49
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7