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

• ChemBase ID: 532993
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C14H21N7OS/c1-10-17-19-13(23-10)4-6-16-14(22)12-9-21(20-18-12)8-11-3-2-5-15-7-11/h9,11,15H,2-8H2,1H3,(H,16,22)
• InChIKey: KMDBUHOLQSPUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7437525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6719284
• LogD (pH = 7.4): -3.2002065
• Log P: -0.58970034
• Molar Refractivity: 100.208 cm^3
• Polarizability: 32.92453 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: -1.35
• LOG S: -1.8
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6