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

• ChemBase ID: 819875
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: n1[nH]c2c(c1CNC(Cc1cc(OC)ccc1)C)CCCCC2
• Canonical SMILES: COc1cccc(c1)CC(NCc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H27N3O/c1-14(11-15-7-6-8-16(12-15)23-2)20-13-19-17-9-4-3-5-10-18(17)21-22-19/h6-8,12,14,20H,3-5,9-11,13H2,1-2H3,(H,21,22)
• InChIKey: XDMFPGMUZBFBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(3-methoxyphenyl)propan-2-yl]amine
• IUPAC Traditional name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[1-(3-methoxyphenyl)propan-2-yl]amine
• Synonyms: (1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)[2-(3-methoxyphenyl)-1-methylethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9664804
• LogD (pH = 7.4): 2.5961986
• Log P: 3.8502052
• Molar Refractivity: 94.8355 cm^3
• Polarizability: 36.39161 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -3.56
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6