2-methyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 349901
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C20H19N5OS/c1-13-21-16-4-2-3-5-18(16)25(13)12-15-10-17(23-22-15)20(26)24-8-6-19-14(11-24)7-9-27-19/h2-5,7,9-10H,6,8,11-12H2,1H3,(H,22,23)
• InChIKey: SXMKNMDRBYRZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-pyrazol-5-yl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-1-[(5-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-2H-pyrazol-3-yl)methyl]-1,3-benzodiazole
• Synonyms: 5-({5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.47204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2628236
• LogD (pH = 7.4): 2.8908875
• Log P: 2.9159887
• Molar Refractivity: 105.9057 cm^3
• Polarizability: 40.444775 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -5.7
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3