3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase ID: 440758
• Molecular Formular: C16H21N7OS
• Molecular Mass: 359.44924
• Monoisotopic Mass: 359.15282933
• SMILES: n1(c(nnc1C)SCCNC(=O)Nc1cc2n(ncc2cc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Nc2ccc3c(c2)n(C)nc3)nnc1C
• InChI: InChI=1S/C16H21N7OS/c1-4-23-11(2)20-21-16(23)25-8-7-17-15(24)19-13-6-5-12-10-18-22(3)14(12)9-13/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,19,24)
• InChIKey: GYZJKFMXUGLTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(1-methyl-1H-indazol-6-yl)urea
• IUPAC Traditional name: 3-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(1-methylindazol-6-yl)urea
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-N'-(1-methyl-1H-indazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.134855
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0264868
• LogD (pH = 7.4): 1.0269476
• Log P: 1.0269543
• Molar Refractivity: 113.5069 cm^3
• Polarizability: 38.226486 Å^3
• Polar Surface Area: 89.66 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: 2.12
• LOG S: -3.63
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 6