1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 697365
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccnn1Cc1cccs1
• InChI: InChI=1S/C15H19N7OS/c1-2-7-21-11-17-20-14(21)9-16-15(23)19-13-5-6-18-22(13)10-12-4-3-8-24-12/h3-6,8,11H,2,7,9-10H2,1H3,(H2,16,19,23)
• InChIKey: IHNXKUYWOUZPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]urea
• Synonyms: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-N'-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.268887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0771384
• LogD (pH = 7.4): 1.0773138
• Log P: 1.0773165
• Molar Refractivity: 105.4335 cm^3
• Polarizability: 34.208225 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.91
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7