N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase ID: 865935
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCCn1nnc2c1cccc2)C
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-7-5-8-15-13-18(24(2)19(14)15)20(26)21-11-6-12-25-17-10-4-3-9-16(17)22-23-25/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,21,26)
• InChIKey: BCHKDGGNYJYBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1,7-dimethylindole-2-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1,7-dimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.104357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1168115
• LogD (pH = 7.4): 3.1168158
• Log P: 3.1168158
• Molar Refractivity: 113.1055 cm^3
• Polarizability: 40.490604 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -5.2
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5