dimethyl(3-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 819253
• Molecular Formular: C15H19N5S
• Molecular Mass: 301.40986
• Monoisotopic Mass: 301.13611663
• SMILES: c1(c2n(ccn2)CCCN(C)C)sc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(CCCn1ccnc1c1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C15H19N5S/c1-19(2)9-3-10-20-11-8-16-15(20)14-5-4-13(21-14)12-6-7-17-18-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18)
• InChIKey: DRNRTRDMTUNZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(3-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]imidazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-3-{2-[5-(1H-pyrazol-3-yl)-2-thienyl]-1H-imidazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3770639
• LogD (pH = 7.4): 0.04732284
• Log P: 2.2929401
• Molar Refractivity: 97.0212 cm^3
• Polarizability: 34.518238 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -1.78
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6