5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 679737
• Molecular Formular: C21H27N5S
• Molecular Mass: 381.53758
• Monoisotopic Mass: 381.19871689
• SMILES: c1(ncc(s1)CN1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C21H27N5S/c1-25(2)21-22-14-19(27-21)15-26-10-8-17(9-11-26)20-18(13-23-24-20)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3,(H,23,24)
• InChIKey: ZOGGHHKIBBMIDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-{[4-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.352946
• LogD (pH = 7.4): 3.127124
• Log P: 4.0073833
• Molar Refractivity: 113.6598 cm^3
• Polarizability: 42.442467 Å^3
• Polar Surface Area: 48.05 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: 2.25
• LOG S: -2.89
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 6