methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 738470
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1n(c2ncccc2)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C22H28N6OS/c1-3-12-28-21(24-25-22(28)30-17-19-9-7-14-29-19)16-26(2)15-18-8-6-13-27(18)20-10-4-5-11-23-20/h3-6,8,10-11,13,19H,1,7,9,12,14-17H2,2H3
• InChIKey: PLPMCNKGHJITPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: ({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6755621
• LogD (pH = 7.4): 3.2999864
• Log P: 3.317962
• Molar Refractivity: 134.2473 cm^3
• Polarizability: 46.84089 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.26
• LOG S: -4.02
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 10