N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 832905
• Molecular Formular: C19H26N4OS2
• Molecular Mass: 390.56594
• Monoisotopic Mass: 390.15480347
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C2CSCCSC2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C19H26N4OS2/c24-19(18-16-5-1-2-6-17(16)21-22-18)20-10-14-4-3-7-23(11-14)15-12-25-8-9-26-13-15/h1-2,5-6,14-15H,3-4,7-13H2,(H,20,24)(H,21,22)
• InChIKey: LYHPVIAEPQEOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1,4-dithiepan-6-yl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(1,4-dithiepan-6-yl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.261842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.021956
• LogD (pH = 7.4): 0.50553524
• Log P: 1.7645731
• Molar Refractivity: 112.2059 cm^3
• Polarizability: 43.93943 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.84
• LOG S: -5.19
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4