N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase ID: 579896
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)CCCn1cncn1
• InChI: InChI=1S/C24H29N5O/c1-28(16-20-8-3-2-4-9-20)24(14-21-10-5-6-11-22(21)15-24)17-26-23(30)12-7-13-29-19-25-18-27-29/h2-6,8-11,18-19H,7,12-17H2,1H3,(H,26,30)
• InChIKey: IXHHCDIBMWYGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-4-(1,2,4-triazol-1-yl)butanamide
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.630914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29639336
• LogD (pH = 7.4): 1.2878474
• Log P: 2.9146533
• Molar Refractivity: 131.2621 cm^3
• Polarizability: 45.86633 Å^3
• Polar Surface Area: 63.05 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: 3.63
• LOG S: -4.22
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 9