N-(1,3-thiazol-2-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propanamide

• ChemBase ID: 765796
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: n1(c2c(CNC(C(=O)Nc3nccs3)C)cccn2)ncnc1
• Canonical SMILES: O=C(C(NCc1cccnc1n1cncn1)C)Nc1nccs1
• InChI: InChI=1S/C14H15N7OS/c1-10(13(22)20-14-17-5-6-23-14)18-7-11-3-2-4-16-12(11)21-9-15-8-19-21/h2-6,8-10,18H,7H2,1H3,(H,17,20,22)
• InChIKey: SEEFUJVMPPVMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-thiazol-2-yl)-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propanamide
• IUPAC Traditional name: N-(1,3-thiazol-2-yl)-2-({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propanamide
• Synonyms: N-1,3-thiazol-2-yl-2-({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}amino)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586409
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1869357
• LogD (pH = 7.4): 0.533861
• Log P: 1.1317708
• Molar Refractivity: 88.5359 cm^3
• Polarizability: 32.48942 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.18
• LOG S: -3.07
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6