N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 745675
• Molecular Formular: C17H21N7OS
• Molecular Mass: 371.45994
• Monoisotopic Mass: 371.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H21N7OS/c1-23(9-12-4-5-14-15(7-12)21-26-20-14)17(25)16-11-24(22-19-16)10-13-3-2-6-18-8-13/h4-5,7,11,13,18H,2-3,6,8-10H2,1H3
• InChIKey: YZSZJFPJHVGKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5129462
• LogD (pH = 7.4): -1.0421405
• Log P: 1.7180907
• Molar Refractivity: 111.7888 cm^3
• Polarizability: 38.627647 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.46
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5