5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxybutyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 510051
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: n1(c(c(cn1)C(=O)NCC(O)CC)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: CCC(CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC)O
• InChI: InChI=1S/C23H27N5O4/c1-4-15(29)12-25-22(30)18-13-26-28(21(18)14-5-6-14)23-24-10-9-19(27-23)17-11-16(31-2)7-8-20(17)32-3/h7-11,13-15,29H,4-6,12H2,1-3H3,(H,25,30)
• InChIKey: YZFROPOORPNRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxybutyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)pyrimidin-2-yl]-N-(2-hydroxybutyl)pyrazole-4-carboxamide
• Synonyms: 5-cyclopropyl-1-[4-(2,5-dimethoxyphenyl)-2-pyrimidinyl]-N-(2-hydroxybutyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440529
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4787087
• LogD (pH = 7.4): 2.4787152
• Log P: 2.4787157
• Molar Refractivity: 120.2739 cm^3
• Polarizability: 46.495983 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.55
• LOG S: -5.34
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 6