3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase ID: 445280
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1nn(c2c1CCCC2)C)OC
• InChI: InChI=1S/C21H27N3O3/c1-23-18-7-5-4-6-16(18)20(22-23)21(25)24-11-10-14(13-24)17-12-15(26-2)8-9-19(17)27-3/h8-9,12,14H,4-7,10-11,13H2,1-3H3
• InChIKey: PRYQBBGMZCOJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC Traditional name: 3-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-methyl-4,5,6,7-tetrahydroindazole
• Synonyms: 3-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1-methyl-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8905253
• LogD (pH = 7.4): 2.8905282
• Log P: 2.8905282
• Molar Refractivity: 116.0089 cm^3
• Polarizability: 39.495472 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.79
• LOG S: -3.42
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4