3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(1-phenylpyrrolidin-3-yl)methyl]urea

• ChemBase ID: 446297
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCC1CN(c2ccccc2)CC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C18H26N6O/c1-13(2)24-14(3)20-17(22-24)21-18(25)19-11-15-9-10-23(12-15)16-7-5-4-6-8-16/h4-8,13,15H,9-12H2,1-3H3,(H2,19,21,22,25)
• InChIKey: BMEPYVGLKFDPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• IUPAC Traditional name: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[(1-phenylpyrrolidin-3-yl)methyl]urea
• Synonyms: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.241462
• LogD (pH = 7.4): 2.390874
• Log P: 2.393176
• Molar Refractivity: 112.1938 cm^3
• Polarizability: 36.86247 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.06
• LOG S: -4.32
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5