N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

• ChemBase ID: 441866
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)c1cc(n2ncc(c2)NC(=O)Cc2cc(ccc2)C)ccc1)C
• Canonical SMILES: O=C(Cc1cccc(c1)C)Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C28H30N6O2/c1-19-7-5-8-20(13-19)14-27(35)30-22-16-29-34(17-22)23-10-6-9-21(15-23)28(36)33(2)18-26-24-11-3-4-12-25(24)31-32-26/h5-10,13,15-17H,3-4,11-12,14,18H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: VQFBJMGXPJOUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{4-[2-(3-methylphenyl)acetamido]-1H-pyrazol-1-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-3-{4-[2-(3-methylphenyl)acetamido]pyrazol-1-yl}-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide
• Synonyms: N-methyl-3-(4-{[(3-methylphenyl)acetyl]amino}-1H-pyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665003
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.268884
• LogD (pH = 7.4): 4.2689815
• Log P: 4.2690053
• Molar Refractivity: 143.2091 cm^3
• Polarizability: 53.03779 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.9
• LOG S: -7.95
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7