3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 609464
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C18H18N4OS/c1-12-6-7-17(24-12)14-10-15(21-20-14)18(23)22-9-3-5-16(22)13-4-2-8-19-11-13/h2,4,6-8,10-11,16H,3,5,9H2,1H3,(H,20,21)
• InChIKey: TYYNOILJQSOVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 3-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.855135
• LogD (pH = 7.4): 2.9113128
• Log P: 2.9238732
• Molar Refractivity: 94.872 cm^3
• Polarizability: 36.67995 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -1.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3