N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 644235
• Molecular Formular: C26H30N4O2S
• Molecular Mass: 462.607
• Monoisotopic Mass: 462.20894722
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)/C=C/c3sccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C26H30N4O2S/c1-28-15-14-23(27-28)26(32)29(2)24(19-20-7-4-3-5-8-20)21-12-16-30(17-13-21)25(31)11-10-22-9-6-18-33-22/h3-11,14-15,18,21,24H,12-13,16-17,19H2,1-2H3/b11-10+
• InChIKey: REABLYNIAHGYHR-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}ethyl)pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-(2-phenyl-1-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}ethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1444626
• LogD (pH = 7.4): 4.1444645
• Log P: 4.1444645
• Molar Refractivity: 144.3454 cm^3
• Polarizability: 50.150562 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -6.06
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7