(3-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase ID: 617201
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H28N6O/c1-25(2)11-5-12-26-15-10-22-20(26)16-8-13-27(14-9-16)21(28)19-17-6-3-4-7-18(17)23-24-19/h3-4,6-7,10,15-16H,5,8-9,11-14H2,1-2H3,(H,23,24)
• InChIKey: KOMOYXQAVSSREC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC Traditional name: (3-{2-[1-(1H-indazole-3-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• Synonyms: (3-{2-[1-(1H-indazol-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5400422
• LogD (pH = 7.4): -0.71437687
• Log P: 1.187239
• Molar Refractivity: 111.5458 cm^3
• Polarizability: 43.028152 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -3.58
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6