N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 404759
• Molecular Formular: C27H32N6OS
• Molecular Mass: 488.64758
• Monoisotopic Mass: 488.23583067
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(nsn4)cc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N6OS/c1-19-15-26(32(3)28-19)27(34)31(2)25(17-20-7-5-4-6-8-20)22-11-13-33(14-12-22)18-21-9-10-23-24(16-21)30-35-29-23/h4-10,15-16,22,25H,11-14,17-18H2,1-3H3
• InChIKey: SIIKHMHJVZFDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.784621
• LogD (pH = 7.4): 3.538799
• Log P: 4.17888
• Molar Refractivity: 152.7041 cm^3
• Polarizability: 54.52127 Å^3
• Polar Surface Area: 67.15 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: 3.91
• LOG S: -4.92
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7