3-(1H-1,2,3-benzotriazol-4-yl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methylurea

• ChemBase ID: 338944
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1nc2c(NC(=O)N(Cc3cc(n[nH]3)C(C)(C)C)C)cccc2[nH]1
• Canonical SMILES: CN(C(=O)Nc1cccc2c1nn[nH]2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H21N7O/c1-16(2,3)13-8-10(18-20-13)9-23(4)15(24)17-11-6-5-7-12-14(11)21-22-19-12/h5-8H,9H2,1-4H3,(H,17,24)(H,18,20)(H,19,21,22)
• InChIKey: UFICYQDRUJKXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methylurea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-4-yl)-1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methylurea
• Synonyms: N'-1H-1,2,3-benzotriazol-4-yl-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488599
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5313659
• LogD (pH = 7.4): 2.4991758
• Log P: 2.532364
• Molar Refractivity: 93.8626 cm^3
• Polarizability: 35.314407 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.64
• LOG S: -2.99
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 4