1-({3-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 829454
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2ccc3c2cccc3)[C@H](CN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H27N5O/c1-15(2)20-14-24(3)10-11-26(20)21(27)18-12-17(22-23-18)13-25-9-8-16-6-4-5-7-19(16)25/h4-9,12,15,20H,10-11,13-14H2,1-3H3,(H,22,23)/t20-/m1/s1
• InChIKey: NEZBKINFLMQFJR-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2S)-4-methyl-2-(propan-2-yl)piperazine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-({5-[(2S)-2-isopropyl-4-methylpiperazine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• Synonyms: 1-[(3-{[(2S)-2-isopropyl-4-methyl-1-piperazinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2420146
• LogD (pH = 7.4): 2.8041852
• Log P: 3.0793748
• Molar Refractivity: 108.183 cm^3
• Polarizability: 42.076687 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.1
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 3