N-(1-benzylpiperidin-4-yl)-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 722760
• Molecular Formular: C27H30N6OS
• Molecular Mass: 486.6317
• Monoisotopic Mass: 486.22018061
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)cn1)C(C)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C(C)C)c1nccc(n1)c1cccs1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H30N6OS/c1-19(2)25-22(17-29-33(25)27-28-13-10-23(31-27)24-9-6-16-35-24)26(34)30-21-11-14-32(15-12-21)18-20-7-4-3-5-8-20/h3-10,13,16-17,19,21H,11-12,14-15,18H2,1-2H3,(H,30,34)
• InChIKey: MBFONJLAZUGEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-5-(propan-2-yl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-5-isopropyl-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-5-isopropyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.6129562
• LogD (pH = 7.4): 3.3526413
• Log P: 4.5372157
• Molar Refractivity: 140.8682 cm^3
• Polarizability: 54.29962 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.615091
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.19
• LOG S: -6.86
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6