{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(1H-indol-1-yl)ethyl]amine

• ChemBase ID: 397074
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1(c(c[nH]n1)CNCCn1ccc2c1cccc2)c1cc2c(OCO2)cc1
• Canonical SMILES: N(Cc1c[nH]nc1c1ccc2c(c1)OCO2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c1-2-4-18-15(3-1)7-9-25(18)10-8-22-12-17-13-23-24-21(17)16-5-6-19-20(11-16)27-14-26-19/h1-7,9,11,13,22H,8,10,12,14H2,(H,23,24)
• InChIKey: WYZBNBVUTXHZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(1H-indol-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(indol-1-yl)ethyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-(1H-indol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49102002
• LogD (pH = 7.4): 1.7753682
• Log P: 3.6162467
• Molar Refractivity: 103.5967 cm^3
• Polarizability: 42.363987 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.53
• LOG S: -3.38
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 6