1-(1H-1,2,3-benzotriazol-4-yl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 435908
• Molecular Formular: C14H18N8O
• Molecular Mass: 314.34572
• Monoisotopic Mass: 314.16035724
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1c2nn[nH]c2ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H18N8O/c1-9-16-10(2)22(20-9)8-4-7-15-14(23)17-11-5-3-6-12-13(11)19-21-18-12/h3,5-6H,4,7-8H2,1-2H3,(H2,15,17,23)(H,18,19,21)
• InChIKey: ONAFITMMSBVWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-N'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8409543
• LogD (pH = 7.4): 0.8093711
• Log P: 0.8423414
• Molar Refractivity: 98.5915 cm^3
• Polarizability: 32.53604 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.18
• LOG S: -2.96
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 5