4-(dimethyl-1,2-oxazol-4-yl)-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 735240
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H15N5O2/c1-9-15(10(2)23-20-9)21-14(18-19-16(21)22)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8,17H,7H2,1-2H3,(H,19,22)
• InChIKey: LPUFZVJFWYUOGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethyl-1,2-oxazol-4-yl)-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(dimethyl-1,2-oxazol-4-yl)-5-(1H-indol-3-ylmethyl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3,5-dimethylisoxazol-4-yl)-5-(1H-indol-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.22923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9502693
• LogD (pH = 7.4): 1.9444504
• Log P: 1.9503548
• Molar Refractivity: 84.8315 cm^3
• Polarizability: 32.488876 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.05
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3