1-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 700298
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H21N7O/c1-11-15(12(2)22(3)20-11)18-16(24)17-9-6-10-23-14-8-5-4-7-13(14)19-21-23/h4-5,7-8H,6,9-10H2,1-3H3,(H2,17,18,24)
• InChIKey: DBDLUXDXYGHOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.413217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1725317
• LogD (pH = 7.4): 1.173222
• Log P: 1.1732713
• Molar Refractivity: 115.3095 cm^3
• Polarizability: 35.159275 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.21
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5