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

• ChemBase ID: 494642
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)Nc1nnn(c1)C(C)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H25N7O/c1-11(2)23-10-15(20-21-23)17-16(24)22(3)9-14-12-7-5-4-6-8-13(12)18-19-14/h10-11H,4-9H2,1-3H3,(H,17,24)(H,18,19)
• InChIKey: ATJTXEJAFBUAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.86506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5105193
• LogD (pH = 7.4): 2.5104902
• Log P: 2.510633
• Molar Refractivity: 106.0249 cm^3
• Polarizability: 34.328312 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.77
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4