N-(thiophen-2-ylmethyl)-1-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 714880
• Molecular Formular: C20H25N5O4S
• Molecular Mass: 431.5086
• Monoisotopic Mass: 431.16272531
• SMILES: c1(nnn(c1)CCNCc1c(c(c(cc1)OC)OC)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1c(CNCCn2nnc(c2)C(=O)NCc2cccs2)ccc(c1OC)OC
• InChI: InChI=1S/C20H25N5O4S/c1-27-17-7-6-14(18(28-2)19(17)29-3)11-21-8-9-25-13-16(23-24-25)20(26)22-12-15-5-4-10-30-15/h4-7,10,13,21H,8-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: SXPSLJCHANEIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(thiophen-2-ylmethyl)-1-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(thiophen-2-ylmethyl)-1-(2-{[(2,3,4-trimethoxyphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-thienylmethyl)-1-{2-[(2,3,4-trimethoxybenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.31
• LOG S: -4.32
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.57919914
• LogD (pH = 7.4): 1.150479
• Log P: 2.004807
• Molar Refractivity: 125.1506 cm^3
• Polarizability: 43.38169 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 11.567481
• H Acceptors: 7