(1-benzothiophen-2-ylmethyl)[(4-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine

• ChemBase ID: 684595
• Molecular Formular: C29H35N5O2S
• Molecular Mass: 517.6855
• Monoisotopic Mass: 517.25114639
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCN(CC1)CCOc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OCCN1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C29H35N5O2S/c1-22-18-27(32(3)30-22)29(35)34-14-12-33(13-15-34)16-17-36-25-10-8-23(9-11-25)20-31(2)21-26-19-24-6-4-5-7-28(24)37-26/h4-11,18-19H,12-17,20-21H2,1-3H3
• InChIKey: HCBDSOBJJUMJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• IUPAC Traditional name: (1-benzothiophen-2-ylmethyl)[(4-{2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl]methylamine
• Synonyms: (1-benzothien-2-ylmethyl)[4-(2-{4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}ethoxy)benzyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20912233
• LogD (pH = 7.4): 2.4464514
• Log P: 3.915973
• Molar Refractivity: 161.184 cm^3
• Polarizability: 58.42878 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.66
• LOG S: -4.71
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 9