methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate

• ChemBase ID: 639158
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c12c(nn(c1CCN(C2)CC(=O)OC)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H27N5O4/c1-32-19-8-6-17(7-9-19)13-26-24(31)23-20-15-28(16-22(30)33-2)12-10-21(20)29(27-23)14-18-5-3-4-11-25-18/h3-9,11H,10,12-16H2,1-2H3,(H,26,31)
• InChIKey: BNKHYEORDBVGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(3-{[(4-methoxyphenyl)methyl]carbamoyl}-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)acetate
• Synonyms: methyl [3-{[(4-methoxybenzyl)amino]carbonyl}-1-(2-pyridinylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0955715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1660285
• LogD (pH = 7.4): 1.3107418
• Log P: 1.3128092
• Molar Refractivity: 134.2677 cm^3
• Polarizability: 46.93991 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.5
• LOG S: -4.48
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 7