3-{3-[({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}propanamide

• ChemBase ID: 367919
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(cc(c2c1cccc2)CNCc1c(c2sccc2)[nH]nc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C20H21N5OS/c21-19(26)7-8-25-13-15(16-4-1-2-5-17(16)25)11-22-10-14-12-23-24-20(14)18-6-3-9-27-18/h1-6,9,12-13,22H,7-8,10-11H2,(H2,21,26)(H,23,24)
• InChIKey: BFOUVBTYIPPSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}propanamide
• IUPAC Traditional name: 3-{3-[({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}amino)methyl]indol-1-yl}propanamide
• Synonyms: 3-{3-[({[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667316
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.90707093
• LogD (pH = 7.4): 0.5552665
• Log P: 1.7466714
• Molar Refractivity: 108.099 cm^3
• Polarizability: 43.49597 Å^3
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.83
• LOG S: -3.53
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 8