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

• ChemBase ID: 362658
• Molecular Formular: C20H26N6OS
• Molecular Mass: 398.52504
• Monoisotopic Mass: 398.18888048
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C20H26N6OS/c1-14(2)11-20(27)22-19-5-8-21-26(19)16-6-9-25(10-7-16)13-15-3-4-17-18(12-15)24-28-23-17/h3-5,8,12,14,16H,6-7,9-11,13H2,1-2H3,(H,22,27)
• InChIKey: YPYGVZQLSTUTJV-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}-3-methylbutanamide
• IUPAC Traditional name: N-{2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-3-methylbutanamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81188023
• LogD (pH = 7.4): 2.5343928
• Log P: 3.055139
• Molar Refractivity: 123.4003 cm^3
• Polarizability: 43.3638 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -5.03
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5