{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 516277
• Molecular Formular: C20H31N5O3S
• Molecular Mass: 421.55684
• Monoisotopic Mass: 421.21476088
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n[nH]c2c1CCCC2)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C20H31N5O3S/c1-24(13-19-17-5-3-4-6-18(17)22-23-19)12-16-11-21-20(25(16)9-10-28-2)29(26,27)14-15-7-8-15/h11,15H,3-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: TWSCXLVXAISLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422791
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6420889
• LogD (pH = 7.4): 1.6762232
• Log P: 1.6766762
• Molar Refractivity: 114.0006 cm^3
• Polarizability: 44.037857 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -2.6
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 9