(2-{2-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 410658
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)12-13-25-11-9-21-19(25)15-6-5-10-26(14-15)20(27)18-16-7-3-4-8-17(16)22-23-18/h3-4,7-9,11,15H,5-6,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: ZXSUYTVGNBYHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(1H-indazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: (2-{2-[1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8320115
• LogD (pH = 7.4): 0.12290737
• Log P: 1.4121941
• Molar Refractivity: 106.5264 cm^3
• Polarizability: 41.18469 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -3.34
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5