3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 572331
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H18N4OS/c23-18(16-9-15(21-22-16)12-5-7-19-8-6-12)20-10-13-11-24-17-4-2-1-3-14(13)17/h5-9,11H,1-4,10H2,(H,20,23)(H,21,22)
• InChIKey: LXOJWYVNMFHRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(pyridin-4-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-pyridin-4-yl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1677887
• LogD (pH = 7.4): 3.1717482
• Log P: 3.1767592
• Molar Refractivity: 95.344 cm^3
• Polarizability: 36.581783 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4