N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine

• ChemBase ID: 857914
• Molecular Formular: C20H27N7O
• Molecular Mass: 381.47468
• Monoisotopic Mass: 381.22770852
• SMILES: c1(n(cnn1)CCOC)CNC1CCN(c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: COCCn1cnnc1CNC1CCN(CC1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H27N7O/c1-28-13-12-26-16-22-24-20(26)15-21-17-6-10-25(11-7-17)18-4-2-5-19(14-18)27-9-3-8-23-27/h2-5,8-9,14,16-17,21H,6-7,10-13,15H2,1H3
• InChIKey: QOOXGSBMLZJEEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-1-[3-(pyrazol-1-yl)phenyl]piperidin-4-amine
• Synonyms: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(1H-pyrazol-1-yl)phenyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5223162
• LogD (pH = 7.4): 0.19233577
• Log P: 0.7062848
• Molar Refractivity: 112.0555 cm^3
• Polarizability: 42.053917 Å^3
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -1.32
• Polar Surface Area: 73.03 Å^2
• Rotatable Bonds: 8