1-[4-(propan-2-yl)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 325819
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1cnn(c1)CCCNC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)NCCCn1cncn1
• InChI: InChI=1S/C15H21N5O/c1-12(2)13-4-6-14(7-5-13)19-15(21)17-8-3-9-20-11-16-10-18-20/h4-7,10-12H,3,8-9H2,1-2H3,(H2,17,19,21)
• InChIKey: SMGNJCZJEUYOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]-3-[3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3-[3-(1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-(4-isopropylphenyl)-N'-[3-(1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.948872
• LogD (pH = 7.4): 1.9491137
• Log P: 1.949117
• Molar Refractivity: 95.7171 cm^3
• Polarizability: 30.99563 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.89
• LOG S: -2.91
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6