1-(1H-1,2,3-benzotriazol-4-yl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase ID: 449611
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1c2nn[nH]c2ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc2c1nn[nH]2)C
• InChI: InChI=1S/C16H21N7O/c1-4-23-11(3)12(10(2)21-23)8-9-17-16(24)18-13-6-5-7-14-15(13)20-22-19-14/h5-7H,4,8-9H2,1-3H3,(H2,17,18,24)(H,19,20,22)
• InChIKey: YNHTZRHYFLCTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489874
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5550866
• LogD (pH = 7.4): 1.52474
• Log P: 1.5578569
• Molar Refractivity: 105.2553 cm^3
• Polarizability: 35.15825 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -3.14
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5