1-(1H-indol-5-yl)-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea

• ChemBase ID: 381558
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)Nc1cc2c([nH]cc2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1ccc2c(c1)cc[nH]2)C
• InChI: InChI=1S/C16H20N6O2/c1-21(10-15-20-18-11-22(15)7-8-24-2)16(23)19-13-3-4-14-12(9-13)5-6-17-14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,19,23)
• InChIKey: IUBBAHKNGZKJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)-3-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylurea
• IUPAC Traditional name: 1-(1H-indol-5-yl)-3-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3-methylurea
• Synonyms: N'-1H-indol-5-yl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31882957
• LogD (pH = 7.4): 0.3189411
• Log P: 0.3189432
• Molar Refractivity: 93.5284 cm^3
• Polarizability: 35.052116 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.1
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6