2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 709601
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H21N5OS/c25-19(15-13-26-18(21-15)11-14-7-3-1-4-8-14)20-12-17-23-22-16-9-5-2-6-10-24(16)17/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,20,25)
• InChIKey: GXJOBXRIJXDGMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.402037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2308247
• LogD (pH = 7.4): 2.231204
• Log P: 2.2312088
• Molar Refractivity: 102.5774 cm^3
• Polarizability: 38.017178 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.6
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5