N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 436017
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(ncn[nH]1)C(=O)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H23N5O/c1-12-3-4-14(7-13(12)2)9-22-6-5-15(10-22)8-18-17(23)16-19-11-20-21-16/h3-4,7,11,15H,5-6,8-10H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: BRBYTAQITOVUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.077692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72541976
• LogD (pH = 7.4): -0.10230777
• Log P: -0.06391911
• Molar Refractivity: 92.6361 cm^3
• Polarizability: 34.069336 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.76
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5