[1-(1H-pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine

• ChemBase ID: 772488
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: c1(c2c(sc1)CCCC2)CNC(Cn1nccc1)C
• Canonical SMILES: CC(Cn1cccn1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H21N3S/c1-12(10-18-8-4-7-17-18)16-9-13-11-19-15-6-3-2-5-14(13)15/h4,7-8,11-12,16H,2-3,5-6,9-10H2,1H3
• InChIKey: BUKGJYZJUZJKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• IUPAC Traditional name: [1-(pyrazol-1-yl)propan-2-yl](4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amine
• Synonyms: 1-(1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48706484
• LogD (pH = 7.4): 1.929713
• Log P: 3.5428863
• Molar Refractivity: 91.2433 cm^3
• Polarizability: 30.660248 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.58
• LOG S: -3.26
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5