{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine

• ChemBase ID: 735049
• Molecular Formular: C19H22N6S
• Molecular Mass: 366.48318
• Monoisotopic Mass: 366.16266573
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1c(n[nH]c1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H22N6S/c1-12-4-5-15(8-13(12)2)18-16(10-21-23-18)9-20-7-6-17-11-25-19(22-17)26-14(3)24-25/h4-5,8,10-11,20H,6-7,9H2,1-3H3,(H,21,23)
• InChIKey: NNVTUPOCRHEPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amine
• Synonyms: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7198832
• LogD (pH = 7.4): 1.9221514
• Log P: 3.871171
• Molar Refractivity: 126.6216 cm^3
• Polarizability: 40.699947 Å^3
• Polar Surface Area: 70.9 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: 3.54
• LOG S: -4.65
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6