N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase ID: 623347
• Molecular Formular: C16H21ClN6O
• Molecular Mass: 348.83054
• Monoisotopic Mass: 348.146537
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CNC(=O)c2nccnc2)CC1
• Canonical SMILES: O=C(c1cnccn1)NCC1CCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H21ClN6O/c1-11-13(15(17)22(2)21-11)10-23-6-3-12(9-23)7-20-16(24)14-8-18-4-5-19-14/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: WMNGKLWYGNWXCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-({1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• Synonyms: N-({1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3872738
• LogD (pH = 7.4): -0.71802187
• Log P: -0.31477875
• Molar Refractivity: 103.83 cm^3
• Polarizability: 35.10523 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -2.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5