2-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase ID: 643716
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C20H25N7O/c1-14-3-2-4-16(11-14)17-12-22-24-19(17)15-5-8-26(9-6-15)20(28)18-13-27(10-7-21)25-23-18/h2-4,11-13,15H,5-10,21H2,1H3,(H,22,24)
• InChIKey: WHMYOVDEYGSYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• Synonyms: 2-[4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.289861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.514906
• LogD (pH = 7.4): -0.6870956
• Log P: 1.4851563
• Molar Refractivity: 120.3729 cm^3
• Polarizability: 41.822197 Å^3
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.32
• LOG S: -3.55
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 5