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

• ChemBase ID: 672590
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H25N5O2/c1-27-13-12-23-8-10-24(11-9-23)20(26)18-14-17(21-22-18)15-25-7-6-16-4-2-3-5-19(16)25/h2-7,14H,8-13,15H2,1H3,(H,21,22)
• InChIKey: PUYGQYKMSAOJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.56313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6111167
• LogD (pH = 7.4): 1.6636499
• Log P: 1.728329
• Molar Refractivity: 105.8121 cm^3
• Polarizability: 40.913536 Å^3
• Polar Surface Area: 66.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.34
• LOG S: -3.17
• Polar Surface Area: 66.39 Å^2
• Rotatable Bonds: 5