1-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 379603
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H23N7O/c1-13(14-7-8-14)25-17(9-11-20-25)21-18(26)19-10-4-12-24-16-6-3-2-5-15(16)22-23-24/h2-3,5-6,9,11,13-14H,4,7-8,10,12H2,1H3,(H2,19,21,26)
• InChIKey: JAAZXRZDWRNKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1287165
• LogD (pH = 7.4): 2.1287818
• Log P: 2.1287832
• Molar Refractivity: 121.1824 cm^3
• Polarizability: 38.271008 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: 2.46
• LOG S: -3.88
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7