N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 642301
• Molecular Formular: C22H21ClN4OS
• Molecular Mass: 424.94634
• Monoisotopic Mass: 424.11245999
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1c(c2c(s1)cccc2)Cl)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C22H21ClN4OS/c1-26(15-20-21(23)17-11-5-6-12-19(17)29-20)22(28)18-14-27(25-24-18)13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3
• InChIKey: GJSZDQJCIAHXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3-chloro-1-benzothiophen-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(3-chloro-1-benzothien-2-yl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.498758
• LogD (pH = 7.4): 5.498758
• Log P: 5.498758
• Molar Refractivity: 128.3284 cm^3
• Polarizability: 45.395958 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.84
• LOG S: -6.03
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7