[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 524236
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: c1(c(cn[nH]1)CNCc1nc2c([nH]1)c(c(cc2)C)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C18H19N5S/c1-11-5-6-14-17(12(11)2)22-16(21-14)10-19-8-13-9-20-23-18(13)15-4-3-7-24-15/h3-7,9,19H,8,10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: IYVYZHKRBFBLBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.569926
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4082474
• LogD (pH = 7.4): 2.9811337
• Log P: 3.2908938
• Molar Refractivity: 97.8295 cm^3
• Polarizability: 39.42294 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.85
• LOG S: -3.09
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5