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

• ChemBase ID: 596346
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C1CC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H19N5O3/c1-24(2)19(26)14-10-22-25(18(14)12-3-4-12)20-21-8-7-15(23-20)13-5-6-16-17(9-13)28-11-27-16/h5-10,12H,3-4,11H2,1-2H3
• InChIKey: UDMKPRVOYCDAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3919654
• LogD (pH = 7.4): 2.391972
• Log P: 2.3919723
• Molar Refractivity: 102.776 cm^3
• Polarizability: 39.614445 Å^3
• Polar Surface Area: 82.37 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 1.58
• LOG S: -3.57
• Polar Surface Area: 82.37 Å^2