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

• ChemBase ID: 425188
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H22N6OS/c26-19(14-2-3-14)21-18-5-8-20-25(18)15-6-9-24(10-7-15)12-13-1-4-16-17(11-13)23-27-22-16/h1,4-5,8,11,14-15H,2-3,6-7,9-10,12H2,(H,21,26)
• InChIKey: HWWWEHIFGOYDHN-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}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1596287
• LogD (pH = 7.4): 1.8821216
• Log P: 2.4028118
• Molar Refractivity: 117.023 cm^3
• Polarizability: 40.797768 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -4.79
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5