5-{1-[2-(1H-indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide

• ChemBase ID: 789805
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1(ncc2c1cccc2)CC(=O)N1C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N(C)C)Cn1ncc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c1-22(2)20(26)18-10-9-17(27-18)16-8-5-11-23(16)19(25)13-24-15-7-4-3-6-14(15)12-21-24/h3-4,6-7,9-10,12,16H,5,8,11,13H2,1-2H3
• InChIKey: XCKQNRGZYLZPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(1H-indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[2-(indazol-1-yl)acetyl]pyrrolidin-2-yl}-N,N-dimethylthiophene-2-carboxamide
• Synonyms: 5-[1-(1H-indazol-1-ylacetyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0717163
• LogD (pH = 7.4): 2.0717273
• Log P: 2.0717275
• Molar Refractivity: 116.3589 cm^3
• Polarizability: 40.944847 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -3.13
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4