5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 845838
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-8-21-19(26)16-11-23-25(18(16)14-5-6-14)20-22-9-7-17(24-20)15-10-12(2)27-13(15)3/h4,7,9-11,14H,1,5-6,8H2,2-3H3,(H,21,26)
• InChIKey: HOIFZXPLNWDMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• Synonyms: N-allyl-5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3484693
• LogD (pH = 7.4): 4.3484755
• Log P: 4.348476
• Molar Refractivity: 108.4935 cm^3
• Polarizability: 40.923527 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -6.54
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6