5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 787917
• Molecular Formular: C23H22N6OS
• Molecular Mass: 430.52538
• Monoisotopic Mass: 430.15758035
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C)NCCc1ccncc1
• InChI: InChI=1S/C23H22N6OS/c1-15-13-26-23(28-20(15)19-3-2-12-31-19)29-21(17-4-5-17)18(14-27-29)22(30)25-11-8-16-6-9-24-10-7-16/h2-3,6-7,9-10,12-14,17H,4-5,8,11H2,1H3,(H,25,30)
• InChIKey: PHIOVAPZYJGJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4873295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5147922
• LogD (pH = 7.4): 3.6293573
• Log P: 3.631094
• Molar Refractivity: 121.2542 cm^3
• Polarizability: 46.26676 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -7.07
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7