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

• ChemBase ID: 828940
• Molecular Formular: C21H27N5OS
• Molecular Mass: 397.53698
• Monoisotopic Mass: 397.19363151
• SMILES: n1(c(nnc1SCC1OCCC1)CN(Cc1[nH]c2c(c1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H27N5OS/c1-3-10-26-20(23-24-21(26)28-15-18-8-6-11-27-18)14-25(2)13-17-12-16-7-4-5-9-19(16)22-17/h3-5,7,9,12,18,22H,1,6,8,10-11,13-15H2,2H3
• InChIKey: QVIRMCVCAQSIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4133053
• LogD (pH = 7.4): 3.0590181
• Log P: 3.0784202
• Molar Refractivity: 117.4248 cm^3
• Polarizability: 45.64824 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -4.68
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 9