N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase ID: 588732
• Molecular Formular: C20H27N5OS
• Molecular Mass: 385.52628
• Monoisotopic Mass: 385.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(s2)CCCC3)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H27N5OS/c26-20(14-5-6-14)23-18-7-10-21-25(18)15-8-11-24(12-9-15)13-19-22-16-3-1-2-4-17(16)27-19/h7,10,14-15H,1-6,8-9,11-13H2,(H,23,26)
• InChIKey: QJPIYUPUKYFUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{2-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}cyclopropanecarboxamide
• Synonyms: N-{1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5163421
• LogD (pH = 7.4): 2.1283123
• Log P: 2.4497516
• Molar Refractivity: 118.0725 cm^3
• Polarizability: 40.60247 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -5.51
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5