1-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one

• ChemBase ID: 785263
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(c(nc2c1cccc2)C(C)C)CC(=O)N1Cc2c(n[nH]c2CC1)C(CC)C
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)Cn1c(nc2c1cccc2)C(C)C)C
• InChI: InChI=1S/C22H29N5O/c1-5-15(4)21-16-12-26(11-10-17(16)24-25-21)20(28)13-27-19-9-7-6-8-18(19)23-22(27)14(2)3/h6-9,14-15H,5,10-13H2,1-4H3,(H,24,25)
• InChIKey: HMCWSYTXWMRSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(butan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-isopropyl-1,3-benzodiazol-1-yl)-1-[3-(sec-butyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 3-sec-butyl-5-[(2-isopropyl-1H-benzimidazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0671873
• LogD (pH = 7.4): 3.5356665
• Log P: 3.547466
• Molar Refractivity: 111.1989 cm^3
• Polarizability: 43.465256 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.78
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5