5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 657706
• Molecular Formular: C25H28N6O2S
• Molecular Mass: 476.59382
• Monoisotopic Mass: 476.19944517
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1cc2c(nsn2)cc1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)nsn2)C(=O)N(C)C
• InChI: InChI=1S/C25H28N6O2S/c1-29(2)25(32)24-20-16-30(15-18-6-9-21-22(14-18)28-34-27-21)12-11-23(20)31(26-24)13-10-17-4-7-19(33-3)8-5-17/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: SPBXWCAAWFUOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2,1,3-benzothiadiazol-5-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5519416
• LogD (pH = 7.4): 3.441853
• Log P: 3.481099
• Molar Refractivity: 146.2272 cm^3
• Polarizability: 51.433876 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.98
• LOG S: -4.35
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6