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

• ChemBase ID: 862769
• Molecular Formular: C22H31N5O2S
• Molecular Mass: 429.57884
• Monoisotopic Mass: 429.21984626
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)CC(C)(C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)CC(C)(C)C
• InChI: InChI=1S/C22H31N5O2S/c1-22(2,3)9-19(28)26-8-7-18-17(12-26)20(24-27(18)10-15-5-6-15)21(29)25(4)11-16-13-30-14-23-16/h13-15H,5-12H2,1-4H3
• InChIKey: NHHAHBUTJDDMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9617693
• LogD (pH = 7.4): 1.9619119
• Log P: 1.9619137
• Molar Refractivity: 129.065 cm^3
• Polarizability: 44.675377 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.1
• LOG S: -4.45
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7