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

• ChemBase ID: 518807
• Molecular Formular: C22H23N5O3
• Molecular Mass: 405.44972
• Monoisotopic Mass: 405.18008962
• SMILES: n1(c(c(cn1)C(=O)NCC=C)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: C=CCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H23N5O3/c1-4-10-23-21(28)17-13-25-27(20(17)14-5-6-14)22-24-11-9-18(26-22)16-12-15(29-2)7-8-19(16)30-3/h4,7-9,11-14H,1,5-6,10H2,2-3H3,(H,23,28)
• InChIKey: XNAIPYSDJRHUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.496014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.960963
• LogD (pH = 7.4): 2.9609697
• Log P: 2.96097
• Molar Refractivity: 114.2015 cm^3
• Polarizability: 43.783276 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.04
• LOG S: -5.34
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6