[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine

• ChemBase ID: 816430
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: n1[nH]c(c(c1C)CCCN(CC1COCC1)C)C
• Canonical SMILES: CN(CC1CCOC1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H25N3O/c1-11-14(12(2)16-15-11)5-4-7-17(3)9-13-6-8-18-10-13/h13H,4-10H2,1-3H3,(H,15,16)
• InChIKey: RSVACLBWTVYYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)(oxolan-3-ylmethyl)amine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1618917
• LogD (pH = 7.4): -1.2572697
• Log P: 1.3017628
• Molar Refractivity: 75.979 cm^3
• Polarizability: 28.64443 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -1.52
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6