1-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 675259
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3OS/c1-12-9-13(2)21(19-12)16-5-7-20(11-16)18(22)15-3-4-17-14(10-15)6-8-23-17/h3-4,6,8-10,16H,5,7,11H2,1-2H3
• InChIKey: DKMZTEUJVNJQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-[1-(1-benzothiophene-5-carbonyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• Synonyms: 1-[1-(1-benzothien-5-ylcarbonyl)-3-pyrrolidinyl]-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6532083
• LogD (pH = 7.4): 2.6559424
• Log P: 2.6559772
• Molar Refractivity: 103.5701 cm^3
• Polarizability: 35.885956 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.57
• LOG S: -4.62
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2