(1s,4s)-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 495164
• Molecular Formular: C15H28N4
• Molecular Mass: 264.40962
• Monoisotopic Mass: 264.23139692
• SMILES: n1c(cc([nH]1)CCC)CN(C[C@@H]1CC[C@H](N)CC1)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C15H28N4/c1-3-4-14-9-15(18-17-14)11-19(2)10-12-5-7-13(16)8-6-12/h9,12-13H,3-8,10-11,16H2,1-2H3,(H,17,18)/t12-,13+
• InChIKey: PTEZFAJDNABAPL-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5827003
• LogD (pH = 7.4): -1.5235041
• Log P: 2.0876338
• Molar Refractivity: 81.1126 cm^3
• Polarizability: 31.489717 Å^3
• Polar Surface Area: 57.94 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: 2.2
• LOG S: -2.0
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 6