5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 424394
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)CCc1nnc(s1)N
• InChI: InChI=1S/C16H18N6OS/c1-23-14-8-11-4-2-3-10(11)7-12(14)13-9-22(21-18-13)6-5-15-19-20-16(17)24-15/h7-9H,2-6H2,1H3,(H2,17,20)
• InChIKey: GOQPCZICWNILAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-{2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950803
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.568323
• LogD (pH = 7.4): 2.5683422
• Log P: 2.5683424
• Molar Refractivity: 105.5709 cm^3
• Polarizability: 35.547703 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.48
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 5