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

• ChemBase ID: 684363
• Molecular Formular: C17H27N5
• Molecular Mass: 301.42978
• Monoisotopic Mass: 301.22664589
• SMILES: n1(nc(cc1C)C)CC(NCc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C17H27N5/c1-12-9-14(3)22(21-12)11-13(2)18-10-17-15-7-5-4-6-8-16(15)19-20-17/h9,13,18H,4-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: PKOPWEQGPXAZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4237385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2343877
• LogD (pH = 7.4): 1.9576241
• Log P: 2.5552545
• Molar Refractivity: 101.7383 cm^3
• Polarizability: 34.19295 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -2.5
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5