N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 647078
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: n1nn(cn1)CCC(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)CCn1cnnn1)Cc1sccc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-11(2)8-18(9-13-12(3)5-7-21-13)14(20)4-6-19-10-15-16-17-19/h5,7,10-11H,4,6,8-9H2,1-3H3
• InChIKey: JBLCCKKVGQRETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1031961
• LogD (pH = 7.4): 2.1031964
• Log P: 2.1031964
• Molar Refractivity: 96.2221 cm^3
• Polarizability: 31.380186 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.69
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7