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

• ChemBase ID: 701164
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C16H19N7O/c24-16(19-12-4-5-13-14(10-12)21-22-20-13)17-7-1-9-23-15(6-8-18-23)11-2-3-11/h4-6,8,10-11H,1-3,7,9H2,(H2,17,19,24)(H,20,21,22)
• InChIKey: IQTGJQIKSNUWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.607912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3413719
• LogD (pH = 7.4): 1.3165412
• Log P: 1.3419944
• Molar Refractivity: 102.6954 cm^3
• Polarizability: 34.589203 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.76
• LOG S: -3.08
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 6