N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 740220
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C18H20N6O/c1-12-4-5-15-14(9-12)16(23-22-15)18(25)21-10-13-3-2-6-20-17(13)24-8-7-19-11-24/h2-3,6-8,11-12H,4-5,9-10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: SSSDCBCJFCXIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.350934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2982355
• LogD (pH = 7.4): 1.7254403
• Log P: 1.7493593
• Molar Refractivity: 105.9226 cm^3
• Polarizability: 35.263126 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.47
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4