3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole

• ChemBase ID: 848811
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-14-13-15(7-8-20-14)23-9-4-10-24(12-11-23)19(25)18-16-5-2-3-6-17(16)21-22-18/h2-3,5-8,13H,4,9-12H2,1H3,(H,21,22)
• InChIKey: RHHRYRGYWGHPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1H-indazole
• Synonyms: 3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.22824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24410243
• LogD (pH = 7.4): 0.4383838
• Log P: 1.4394386
• Molar Refractivity: 98.4215 cm^3
• Polarizability: 37.562366 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.96
• LOG S: -2.47
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2