5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 749815
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-14-4-5-18-17(12-14)19(23-22-18)20(26)25-9-3-8-24(10-11-25)16-6-7-21-15(2)13-16/h6-7,13-14H,3-5,8-12H2,1-2H3,(H,22,23)
• InChIKey: XUJKFWRXDBUVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 5-methyl-3-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 5-methyl-3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.260809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37247172
• LogD (pH = 7.4): 0.5674609
• Log P: 1.8205099
• Molar Refractivity: 103.9503 cm^3
• Polarizability: 38.3766 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: 1.64
• LOG S: -3.18
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2