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

• ChemBase ID: 756936
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(c(n(nc1)C)C1CC1)CN(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(Cc1cnn(c1C1CC1)C)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H27N5/c1-22(11-14-10-19-23(2)18(14)13-8-9-13)12-17-15-6-4-3-5-7-16(15)20-21-17/h10,13H,3-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: UNAGXBWXAYEJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6801683
• LogD (pH = 7.4): 2.6833084
• Log P: 2.7368789
• Molar Refractivity: 105.7397 cm^3
• Polarizability: 35.381104 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.21
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5