4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase ID: 580423
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCC(n2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cscc1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H20N6OS/c25-18(16-9-15(19-20-16)13-5-8-26-11-13)23-6-3-14(4-7-23)24-10-17(21-22-24)12-1-2-12/h5,8-12,14H,1-4,6-7H2,(H,19,20)
• InChIKey: QATIGMNDKDHCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC Traditional name: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidine
• Synonyms: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.241622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0768807
• LogD (pH = 7.4): 2.0709174
• Log P: 2.0769742
• Molar Refractivity: 111.1368 cm^3
• Polarizability: 38.326508 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.08
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4