(5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 318527
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1cc3nc([nH]c3cc1)CO)C2
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C20H17ClN4O2/c21-12-2-4-15-13(8-12)14-9-25(6-5-16(14)22-15)20(27)11-1-3-17-18(7-11)24-19(10-26)23-17/h1-4,7-8,22,26H,5-6,9-10H2,(H,23,24)
• InChIKey: FIPOAWGRDKXALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: {5-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691118
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0103552
• LogD (pH = 7.4): 2.0214403
• Log P: 2.021781
• Molar Refractivity: 103.7846 cm^3
• Polarizability: 41.38549 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.48
• LOG S: -4.35
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 2