5-methoxy-3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole

• ChemBase ID: 457959
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1C(CCN2CCCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C20H30N4O/c1-25-17-7-8-19-18(14-17)20(22-21-19)15-24-12-3-2-6-16(24)9-13-23-10-4-5-11-23/h7-8,14,16H,2-6,9-13,15H2,1H3,(H,21,22)
• InChIKey: GXPFXJSTFKKQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• IUPAC Traditional name: 5-methoxy-3-({2-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indazole
• Synonyms: 5-methoxy-3-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.081494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.164399
• LogD (pH = 7.4): -0.03948968
• Log P: 2.55604
• Molar Refractivity: 102.7945 cm^3
• Polarizability: 40.883087 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.31