3-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea

• ChemBase ID: 627008
• Molecular Formular: C25H27N5OS
• Molecular Mass: 445.57978
• Monoisotopic Mass: 445.19363151
• SMILES: c1(n(ncc1)C1CCN(Cc2sc3c(c2)cccc3)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c(s1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C25H27N5OS/c1-18-6-2-4-8-22(18)27-25(31)28-24-10-13-26-30(24)20-11-14-29(15-12-20)17-21-16-19-7-3-5-9-23(19)32-21/h2-10,13,16,20H,11-12,14-15,17H2,1H3,(H2,27,28,31)
• InChIKey: YDRXMPBCFNNSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methylphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methylphenyl)urea
• Synonyms: N-{1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.735455
• LogD (pH = 7.4): 3.3527617
• Log P: 4.9089713
• Molar Refractivity: 142.4386 cm^3
• Polarizability: 50.191086 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.42
• LOG S: -7.19
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5