N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase ID: 573016
• Molecular Formular: C26H29N5O2S
• Molecular Mass: 475.60576
• Monoisotopic Mass: 475.20419619
• SMILES: n1(c(nnc1CNC(=O)c1c2[nH]c(c(c2ccc1)C)C)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H29N5O2S/c1-17-18(2)28-24-21(17)11-6-12-22(24)25(32)27-14-23-29-30-26(34-16-20-10-7-13-33-20)31(23)15-19-8-4-3-5-9-19/h3-6,8-9,11-12,20,28H,7,10,13-16H2,1-2H3,(H,27,32)
• InChIKey: XWVNVDUKOGBFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9975185
• LogD (pH = 7.4): 3.9975443
• Log P: 3.9975448
• Molar Refractivity: 138.6205 cm^3
• Polarizability: 52.86207 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -7.58
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8