2-(3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-1H-indol-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 359066
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1(cc(c2c1cccc2)CN(Cc1n(cnn1)C(C)C)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cc(c2c1cccc2)CN(Cc1nncn1C(C)C)C)C
• InChI: InChI=1S/C21H30N6O/c1-15(2)23-21(28)13-26-11-17(18-8-6-7-9-19(18)26)10-25(5)12-20-24-22-14-27(20)16(3)4/h6-9,11,14-16H,10,12-13H2,1-5H3,(H,23,28)
• InChIKey: XQPAUZCQLPLDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}-1H-indol-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-[3-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)indol-1-yl]acetamide
• Synonyms: N-isopropyl-2-(3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.441713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38274848
• LogD (pH = 7.4): 1.5394927
• Log P: 1.6209573
• Molar Refractivity: 113.7295 cm^3
• Polarizability: 43.973213 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.2
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 8