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

• ChemBase ID: 501497
• Molecular Formular: C25H32N6O2S
• Molecular Mass: 480.62558
• Monoisotopic Mass: 480.23074529
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(=O)N(CC)CC)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(Cc1cscn1)C)CC
• InChI: InChI=1S/C25H32N6O2S/c1-4-30(5-2)23(32)16-29-12-11-22-21(15-29)24(25(33)28(3)14-20-17-34-18-26-20)27-31(22)13-19-9-7-6-8-10-19/h6-10,17-18H,4-5,11-16H2,1-3H3
• InChIKey: NVCXCVXCARBKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(diethylcarbamoyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-[(diethylcarbamoyl)methyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-5-[2-(diethylamino)-2-oxoethyl]-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: 5
• H Donor: 0
• LogD (pH = 5.5): 1.075849
• LogD (pH = 7.4): 1.7571598
• Log P: 1.7787532
• Molar Refractivity: 146.4102 cm^3
• Polarizability: 50.89714 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.19
• LOG S: -2.57
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7