6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide hydrochloride

• ChemBase ID: 313121
• Molecular Formular: C16H22ClN5O2
• Molecular Mass: 351.83118
• Monoisotopic Mass: 351.14620265
• SMILES: c12c(cc(c(c1)OC)C(=O)NCC1N(CCC1)CC=C)nn[nH]2.Cl
• Canonical SMILES: C=CCN1CCCC1CNC(=O)c1cc2nn[nH]c2cc1OC.Cl
• InChI: InChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H
• InChIKey: BRECEDGYMYXGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 6-methoxy-N-{[1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide hydrochloride
• Synonyms: Alizapride hydrochloride

Database IDs

• CAS Number: 59338-87-3

CALCULATED PROPERTIES

• Acid pKa: 8.407086
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8612818
• LogD (pH = 7.4): 0.8217659
• Log P: 1.0354471
• Molar Refractivity: 88.8894 cm^3
• Polarizability: 34.409534 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride