(2S,4R)-4-amino-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 706081
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(c(nn(c1)CC=C)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H27N5O/c1-5-6-21-9-13(12(4)19-21)8-20-10-14(17)7-15(20)16(22)18-11(2)3/h5,9,11,14-15H,1,6-8,10,17H2,2-4H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: NKOZXWTUMKJRPG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-amino-N-isopropylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8260376
• LogD (pH = 7.4): -1.7032638
• Log P: 0.23639672
• Molar Refractivity: 99.4909 cm^3
• Polarizability: 34.282272 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.48
• LOG S: -1.84
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6