N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 706591
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCC2CN(CC2)CC=C)cc1
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H22N6O/c1-2-8-22-9-7-15(11-22)10-18-17(24)16-5-3-14(4-6-16)12-23-13-19-20-21-23/h2-6,13,15H,1,7-12H2,(H,18,24)
• InChIKey: XKHGIMSZZZCSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1-allylpyrrolidin-3-yl)methyl]-4-(1H-tetrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027191
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0599437
• LogD (pH = 7.4): -0.35533205
• Log P: 0.9671459
• Molar Refractivity: 106.8543 cm^3
• Polarizability: 34.87229 Å^3
• Polar Surface Area: 75.94 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: 1.15
• LOG S: -2.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7