N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 606168
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c12c(C(=O)N[C@@H]3[C@H](CN(C(=O)C)C3)C3CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C18H23N5O2/c1-10-6-11(2)23-17(20-10)14(7-19-23)18(25)21-16-9-22(12(3)24)8-15(16)13-4-5-13/h6-7,13,15-16H,4-5,8-9H2,1-3H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: KOXMCSAZSUBGCD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -8.58196E-4
• LogD (pH = 7.4): -8.546378E-4
• Log P: -8.5338333E-4
• Molar Refractivity: 104.1106 cm^3
• Polarizability: 35.122337 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -2.96
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 3