N,N-diethyl-2-(4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase ID: 500298
• Molecular Formular: C19H29N7O2
• Molecular Mass: 387.47926
• Monoisotopic Mass: 387.2382732
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1CCn1cccn1)CC
• InChI: InChI=1S/C19H29N7O2/c1-3-23(4-2)18(27)15-25-14-17(21-22-25)19(28)26-12-6-5-8-16(26)9-13-24-11-7-10-20-24/h7,10-11,14,16H,3-6,8-9,12-13,15H2,1-2H3
• InChIKey: XYEYQZRAOUKJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-(4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC Traditional name: N,N-diethyl-2-(4-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• Synonyms: N,N-diethyl-2-[4-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7356192
• LogD (pH = 7.4): 0.73575366
• Log P: 0.7357554
• Molar Refractivity: 128.6856 cm^3
• Polarizability: 39.978127 Å^3
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.85
• LOG S: -2.84
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 6