3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 768034
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H25N7O/c1-25-9-11-27(12-10-25)19-15(5-3-7-21-19)14-22-20(28)17-13-16(23-24-17)18-6-4-8-26(18)2/h3-8,13H,9-12,14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: BZTJADMZSWKUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41067216
• LogD (pH = 7.4): 1.2712098
• Log P: 1.466828
• Molar Refractivity: 111.1431 cm^3
• Polarizability: 42.06624 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -4.31
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5