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

• ChemBase ID: 498442
• Molecular Formular: C23H18ClN5O3S
• Molecular Mass: 479.93872
• Monoisotopic Mass: 479.08188814
• SMILES: n1(c(c(cn1)C(=O)NCc1sc(cc1)Cl)C1CC1)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H18ClN5O3S/c24-20-6-4-15(33-20)10-26-22(30)16-11-27-29(21(16)13-1-2-13)23-25-8-7-17(28-23)14-3-5-18-19(9-14)32-12-31-18/h3-9,11,13H,1-2,10,12H2,(H,26,30)
• InChIKey: RODSDIGLEXXHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.310416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.5756845
• LogD (pH = 7.4): 4.5756907
• Log P: 4.575691
• Molar Refractivity: 123.3465 cm^3
• Polarizability: 47.980442 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: 3.99
• LOG S: -7.16
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 6