N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402897
• Molecular Formular: C17H26N6OS
• Molecular Mass: 362.49294
• Monoisotopic Mass: 362.18888048
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)CCc1scnc1C
• InChI: InChI=1S/C17H26N6OS/c1-13-16(25-12-19-13)7-9-22(2)17(24)15-11-23(21-20-15)10-6-14-5-3-4-8-18-14/h11-12,14,18H,3-10H2,1-2H3
• InChIKey: CTAODVUWDNYMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-(2-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9878683
• LogD (pH = 7.4): -1.5719063
• Log P: 1.245499
• Molar Refractivity: 110.2822 cm^3
• Polarizability: 37.40571 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.33
• LOG S: -2.87
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7