N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 600385
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C15H21N5OS/c1-3-20-15(16-8-18-20)14(11-4-5-11)19-13(21)7-6-12-10(2)17-9-22-12/h8-9,11,14H,3-7H2,1-2H3,(H,19,21)
• InChIKey: FPLAVSRDKPXNPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4999275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2828487
• LogD (pH = 7.4): 1.2832123
• Log P: 1.28322
• Molar Refractivity: 96.8765 cm^3
• Polarizability: 32.40323 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -3.1
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7