6-chloro-2-({4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 760828
• Molecular Formular: C18H23ClN6
• Molecular Mass: 358.86842
• Monoisotopic Mass: 358.16727245
• SMILES: n1nc(cn1Cc1nc2c([nH]1)cc(cc2)Cl)C1CCN(CC1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1nnc(c1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H23ClN6/c1-12(2)24-7-5-13(6-8-24)17-10-25(23-22-17)11-18-20-15-4-3-14(19)9-16(15)21-18/h3-4,9-10,12-13H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: JNSHBDSDKDFEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-({4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{[4-(1-isopropylpiperidin-4-yl)-1,2,3-triazol-1-yl]methyl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-{[4-(1-isopropylpiperidin-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37479326
• LogD (pH = 7.4): 1.4144752
• Log P: 3.0995514
• Molar Refractivity: 110.4585 cm^3
• Polarizability: 39.2458 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.0
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4