6-methyl-2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 613576
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)c(n[nH]c1)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1c[nH]nc1c1cccs1
• InChI: InChI=1S/C20H19N5OS/c1-12-6-7-14-15(10-12)23-19(22-14)16-4-2-8-25(16)20(26)13-11-21-24-18(13)17-5-3-9-27-17/h3,5-7,9-11,16H,2,4,8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KJSVOGJPKRENGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-{1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.038989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4383662
• LogD (pH = 7.4): 3.5884223
• Log P: 3.600719
• Molar Refractivity: 105.4489 cm^3
• Polarizability: 41.90543 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -3.79
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3