5-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole

• ChemBase ID: 360848
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C20H25N7O/c28-20(15-3-4-18-19(11-15)22-14-21-18)26-9-5-17(6-10-26)27-13-16(23-24-27)12-25-7-1-2-8-25/h3-4,11,13-14,17H,1-2,5-10,12H2,(H,21,22)
• InChIKey: SQMWXSNNNNXUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine-1-carbonyl}-1H-1,3-benzodiazole
• Synonyms: 5-({4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}carbonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749025
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0245395
• LogD (pH = 7.4): 0.5994256
• Log P: 0.84302926
• Molar Refractivity: 118.1832 cm^3
• Polarizability: 41.484215 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -3.42
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4