ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 634567
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(C(=O)OCC)(CC2CC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C)CC1CC1
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-20(26)21(13-15-5-6-15)8-10-24(11-9-21)19(25)17-12-16(22-23-17)18-7-4-14(2)28-18/h4,7,12,15H,3,5-6,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: AFCUKUFZDPNLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(cyclopropylmethyl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(cyclopropylmethyl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(cyclopropylmethyl)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.965254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7956157
• LogD (pH = 7.4): 3.7843945
• Log P: 3.7957654
• Molar Refractivity: 109.5541 cm^3
• Polarizability: 42.76961 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -6.61
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5