1-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-methyl-3-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase ID: 778584
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)N(CC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CN(C(=O)Nc1nnc(s1)Cc1ccccc1C)C
• InChI: InChI=1S/C19H26N4O2S/c1-14-7-3-4-8-15(14)11-16-21-22-17(26-16)20-18(25)23(2)12-19(13-24)9-5-6-10-19/h3-4,7-8,24H,5-6,9-13H2,1-2H3,(H,20,22,25)
• InChIKey: AGBBKGZIELDPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0218217
• LogD (pH = 7.4): 3.0212986
• Log P: 3.0218291
• Molar Refractivity: 105.7162 cm^3
• Polarizability: 39.194508 Å^3
• Polar Surface Area: 78.35 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: 3.41
• LOG S: -4.84
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6