3-(cyclopropylmethyl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-propylurea

• ChemBase ID: 551650
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)N(CC2CC2)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)c1nnc(s1)C)CC1CC1
• InChI: InChI=1S/C17H22N4OS/c1-3-9-21(11-13-7-8-13)17(22)18-15-6-4-5-14(10-15)16-20-19-12(2)23-16/h4-6,10,13H,3,7-9,11H2,1-2H3,(H,18,22)
• InChIKey: PCCWPWHHLQBMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-propylurea
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-propylurea
• Synonyms: N-(cyclopropylmethyl)-N'-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.907545
• LogD (pH = 7.4): 2.9075506
• Log P: 2.9075515
• Molar Refractivity: 105.4792 cm^3
• Polarizability: 35.61415 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.7
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6