[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase ID: 363580
• Molecular Formular: C19H33N5O3S
• Molecular Mass: 411.56202
• Monoisotopic Mass: 411.23041094
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN(Cc1c([nH]nc1C)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H33N5O3S/c1-14(2)7-10-28(25,26)19-20-11-17(24(19)8-9-27-6)12-23(5)13-18-15(3)21-22-16(18)4/h11,14H,7-10,12-13H2,1-6H3,(H,21,22)
• InChIKey: HMCDQWRRHQRAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC Traditional name: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl})methylamine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.047297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.321578
• LogD (pH = 7.4): 1.53657
• Log P: 1.5401287
• Molar Refractivity: 113.2305 cm^3
• Polarizability: 43.64017 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -1.92
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9