4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-indazole

• ChemBase ID: 559266
• Molecular Formular: C19H24ClN5
• Molecular Mass: 357.88036
• Monoisotopic Mass: 357.17202347
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: Clc1cccc2c1c(CN1CCCCC1CCn1cncc1)nn2C
• InChI: InChI=1S/C19H24ClN5/c1-23-18-7-4-6-16(20)19(18)17(22-23)13-25-10-3-2-5-15(25)8-11-24-12-9-21-14-24/h4,6-7,9,12,14-15H,2-3,5,8,10-11,13H2,1H3
• InChIKey: MEICEFSCZSYQCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1-methylindazole
• Synonyms: 4-chloro-3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-1-methyl-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2775224
• LogD (pH = 7.4): 2.2224221
• Log P: 2.923917
• Molar Refractivity: 112.7325 cm^3
• Polarizability: 40.13754 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.27
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5