1-(cyclopropylmethyl)-5-[(3-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 855397
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: Oc1cccc(c1)CN1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1nccs1
• InChI: InChI=1S/C22H25N5O2S/c28-17-3-1-2-16(10-17)12-26-8-6-19-18(14-26)21(25-27(19)13-15-4-5-15)22(29)24-11-20-23-7-9-30-20/h1-3,7,9-10,15,28H,4-6,8,11-14H2,(H,24,29)
• InChIKey: ALSXSLYENLJSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[(3-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[(3-hydroxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-(3-hydroxybenzyl)-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.417151
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0049052
• LogD (pH = 7.4): 2.1148856
• Log P: 2.1917748
• Molar Refractivity: 128.0882 cm^3
• Polarizability: 44.04811 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -4.95
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7