1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

• ChemBase ID: 855187
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12nn(nc1cccc2NC(=O)N(Cc1n[nH]c2c1CCCCC2)C)C
• Canonical SMILES: Cn1nc2c(n1)cccc2NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H23N7O/c1-24(11-16-12-7-4-3-5-8-13(12)20-21-16)18(26)19-14-9-6-10-15-17(14)23-25(2)22-15/h6,9-10H,3-5,7-8,11H2,1-2H3,(H,19,26)(H,20,21)
• InChIKey: SVXSSBFXBNBXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-3-(2-methyl-1,2,3-benzotriazol-4-yl)urea
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-N'-(2-methyl-2H-1,2,3-benzotriazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.39236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6090329
• LogD (pH = 7.4): 2.6091022
• Log P: 2.6091456
• Molar Refractivity: 112.8218 cm^3
• Polarizability: 38.109306 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.84
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 3