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

• ChemBase ID: 648203
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H24N6O2S/c27-20(15-6-10-28-13-15)22-19-3-7-21-26(19)16-4-8-25(9-5-16)12-14-1-2-17-18(11-14)24-29-23-17/h1-3,7,11,15-16H,4-6,8-10,12-13H2,(H,22,27)
• InChIKey: IFXIZMNLPDVMHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.384287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4877774
• LogD (pH = 7.4): 1.2347037
• Log P: 1.7553601
• Molar Refractivity: 123.6195 cm^3
• Polarizability: 43.342968 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -4.03
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5