1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea

• ChemBase ID: 835029
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)Nc1c2nn[nH]c2ccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C15H17N7O/c1-22(8-13-9-4-2-5-10(9)17-18-13)15(23)16-11-6-3-7-12-14(11)20-21-19-12/h3,6-7H,2,4-5,8H2,1H3,(H,16,23)(H,17,18)(H,19,20,21)
• InChIKey: SAYNJOIAHCWSGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea
• IUPAC Traditional name: 1-(1H-1,2,3-benzotriazol-4-yl)-3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-3-methylurea
• Synonyms: N'-1H-1,2,3-benzotriazol-4-yl-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.488592
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.53416
• LogD (pH = 7.4): 1.5015243
• Log P: 1.5347073
• Molar Refractivity: 88.0817 cm^3
• Polarizability: 32.675835 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.07
• LOG S: -2.38
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 3