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

• ChemBase ID: 690709
• Molecular Formular: C23H19N5O3S
• Molecular Mass: 445.49366
• Monoisotopic Mass: 445.12086049
• SMILES: n1(c(c(cn1)C(=O)NCc1sccc1)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C23H19N5O3S/c29-22(25-11-16-2-1-9-32-16)17-12-26-28(21(17)14-3-4-14)23-24-8-7-18(27-23)15-5-6-19-20(10-15)31-13-30-19/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,29)
• InChIKey: WWZCKOFLFFEXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.32278
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8056438
• LogD (pH = 7.4): 3.80565
• Log P: 3.8056507
• Molar Refractivity: 119.3818 cm^3
• Polarizability: 46.02559 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.23
• LOG S: -6.38
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6