1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 459958
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCc1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5O2S/c22-16(13-10-21(20-19-13)9-11-4-3-7-23-11)17-8-15-18-12-5-1-2-6-14(12)24-15/h10-11H,1-9H2,(H,17,22)
• InChIKey: IKVZVNTXIYSTOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8136162
• LogD (pH = 7.4): 1.8139895
• Log P: 1.8140277
• Molar Refractivity: 101.3207 cm^3
• Polarizability: 33.98755 Å^3
• Polar Surface Area: 81.93 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: 1.01
• LOG S: -4.74
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5