6-chloro-2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 599584
• Molecular Formular: C23H23ClN6O
• Molecular Mass: 434.92132
• Monoisotopic Mass: 434.16218707
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)Cl)CCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C23H23ClN6O/c24-17-10-11-18-19(14-17)26-22(25-18)21-9-5-13-30(21)23(31)20-15-29(28-27-20)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14-15,21H,4-5,8-9,12-13H2,(H,25,26)
• InChIKey: XLRVGWXNYQVCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-{1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• Synonyms: 6-chloro-2-(1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-pyrrolidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.028524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3717074
• LogD (pH = 7.4): 4.466023
• Log P: 4.467472
• Molar Refractivity: 130.728 cm^3
• Polarizability: 46.47752 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -7.3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6