N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 781625
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1nc2c(n1CCCNC(=O)C1N(Cc3c(C1)cccc3)C)cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-14-16-8-3-2-7-15(16)13-19(24)20(26)21-11-6-12-25-18-10-5-4-9-17(18)22-23-25/h2-5,7-10,19H,6,11-14H2,1H3,(H,21,26)
• InChIKey: WZGTUCGGAVGARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.475951
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.790995
• LogD (pH = 7.4): 2.205643
• Log P: 2.374597
• Molar Refractivity: 112.6296 cm^3
• Polarizability: 40.1129 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -3.54
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5