1-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase ID: 837503
• Molecular Formular: C19H19N7OS
• Molecular Mass: 393.46546
• Monoisotopic Mass: 393.13717926
• SMILES: n1nc2c(n1CCNC(=O)Nc1sc(nn1)Cc1c(C)cccc1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19N7OS/c1-13-6-2-3-7-14(13)12-17-23-24-19(28-17)21-18(27)20-10-11-26-16-9-5-4-8-15(16)22-25-26/h2-9H,10-12H2,1H3,(H2,20,21,24,27)
• InChIKey: PZHMXATUJQCWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC Traditional name: 1-[2-(1,2,3-benzotriazol-1-yl)ethyl]-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-N'-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2846313
• LogD (pH = 7.4): 3.2841542
• Log P: 3.284642
• Molar Refractivity: 120.8078 cm^3
• Polarizability: 41.271046 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: 5
• H Donor: 2
• Log P: 3.42
• LOG S: -4.99
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 6