N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 635617
• Molecular Formular: C16H23N7OS
• Molecular Mass: 361.46512
• Monoisotopic Mass: 361.16847939
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H23N7OS/c24-15(17-10-13-11-22-8-9-25-16(22)18-13)14-12-23(20-19-14)7-6-21-4-2-1-3-5-21/h11-12H,1-10H2,(H,17,24)
• InChIKey: IEYUDYAXHGBJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.550134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.843938
• LogD (pH = 7.4): -0.06827246
• Log P: 1.1418152
• Molar Refractivity: 109.4909 cm^3
• Polarizability: 36.945984 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.5
• LOG S: -3.81
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6