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

• ChemBase ID: 316320
• Molecular Formular: C21H25N5O2S
• Molecular Mass: 411.5205
• Monoisotopic Mass: 411.17289607
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)Cc1cocc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1cocc1)CC1CC1)Cc1cscn1
• InChI: InChI=1S/C21H25N5O2S/c1-24(10-17-13-29-14-22-17)21(27)20-18-11-25(8-16-5-7-28-12-16)6-4-19(18)26(23-20)9-15-2-3-15/h5,7,12-15H,2-4,6,8-11H2,1H3
• InChIKey: QBZIPKWTAXYIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-(furan-3-ylmethyl)-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-(furan-3-ylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-5-(3-furylmethyl)-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): 0.7400133
• LogD (pH = 7.4): 1.8042954
• Log P: 1.8675673
• Molar Refractivity: 123.6682 cm^3
• Polarizability: 42.166267 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -2.56
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7