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

• ChemBase ID: 530204
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: n1n(c(cc1CN(Cc1n[nH]c2c1CCCCC2)C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCCC2)Cc1cc(n(n1)C)C
• InChI: InChI=1S/C16H25N5/c1-12-9-13(19-21(12)3)10-20(2)11-16-14-7-5-4-6-8-15(14)17-18-16/h9H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: FKMQKPLCOJRYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methylamine
• IUPAC Traditional name: {1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}[(1,5-dimethylpyrazol-3-yl)methyl]methylamine
• Synonyms: 1-(1,5-dimethyl-1H-pyrazol-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0125728
• LogD (pH = 7.4): 2.386937
• Log P: 2.3945813
• Molar Refractivity: 98.0241 cm^3
• Polarizability: 32.428196 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.6
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4