{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase ID: 525603
• Molecular Formular: C18H29N5S
• Molecular Mass: 347.52136
• Monoisotopic Mass: 347.21436695
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(Cc1sc(nc1)N1CCCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1C)C(C)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H29N5S/c1-13(2)23-15(4)17(14(3)20-23)12-21(5)11-16-10-19-18(24-16)22-8-6-7-9-22/h10,13H,6-9,11-12H2,1-5H3
• InChIKey: ASYGFRBMZNYYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC Traditional name: [(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl](methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• Synonyms: 1-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3243084
• LogD (pH = 7.4): 2.8890536
• Log P: 3.1606138
• Molar Refractivity: 113.4607 cm^3
• Polarizability: 38.288902 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -2.54
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 6