ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 593169
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C22H29N5O2/c1-4-29-22(28)21-16-13-26(11-10-19(16)27(25-21)12-9-15(2)3)14-20-23-17-7-5-6-8-18(17)24-20/h5-8,15H,4,9-14H2,1-3H3,(H,23,24)
• InChIKey: ZVFYZLBNTZBVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(1H-benzimidazol-2-ylmethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0864007
• LogD (pH = 7.4): 3.3108053
• Log P: 3.314642
• Molar Refractivity: 124.4758 cm^3
• Polarizability: 44.529648 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -5.32
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5