1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 351539
• Molecular Formular: C21H21N5O4
• Molecular Mass: 407.42254
• Monoisotopic Mass: 407.15935418
• SMILES: n1(c(c(cn1)C(=O)NCCOC)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: COCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N5O4/c1-28-9-8-22-20(27)15-11-24-26(19(15)13-2-3-13)21-23-7-6-16(25-21)14-4-5-17-18(10-14)30-12-29-17/h4-7,10-11,13H,2-3,8-9,12H2,1H3,(H,22,27)
• InChIKey: ZSFCPMOEZQYJID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-5-cyclopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• Synonyms: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-5-cyclopropyl-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460197
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1213136
• LogD (pH = 7.4): 2.1213202
• Log P: 2.1213207
• Molar Refractivity: 108.9228 cm^3
• Polarizability: 42.162716 Å^3
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.45
• LOG S: -4.69
• Polar Surface Area: 100.39 Å^2
• Rotatable Bonds: 6