2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophen-3-amine

• ChemBase ID: 625956
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)c(ccs1)N
• Canonical SMILES: Nc1ccsc1C(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c21-17-8-11-26-19(17)20(25)24-9-6-15(7-10-24)18-13-16(22-23-18)12-14-4-2-1-3-5-14/h1-5,8,11,13,15H,6-7,9-10,12,21H2,(H,22,23)
• InChIKey: OAHZZKDPEDFMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]thiophen-3-amine
• IUPAC Traditional name: 2-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]thiophen-3-amine
• Synonyms: (2-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3-thienyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3878446
• LogD (pH = 7.4): 3.388318
• Log P: 3.3883243
• Molar Refractivity: 106.261 cm^3
• Polarizability: 39.18384 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.14
• LOG S: -4.55
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4