2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 571895
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(Cc1c(C)nn(c1C)CCO)C
• InChI: InChI=1S/C16H27N5O/c1-5-6-14-9-15(18-17-14)10-20(4)11-16-12(2)19-21(7-8-22)13(16)3/h9,22H,5-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: ANPNLXBONHJCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)pyrazol-1-yl]ethanol
• Synonyms: 2-[3,5-dimethyl-4-({methyl[(5-propyl-1H-pyrazol-3-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.363511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20291072
• LogD (pH = 7.4): 1.2065076
• Log P: 1.2601135
• Molar Refractivity: 101.5901 cm^3
• Polarizability: 33.77541 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -1.88
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 8