N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 772572
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2c(nn(c2)CC)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(C1)CNC(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H26N6O/c1-4-23-11-15(13(3)21-23)10-22-6-5-14(9-22)8-18-17(24)16-7-12(2)19-20-16/h7,11,14H,4-6,8-10H2,1-3H3,(H,18,24)(H,19,20)
• InChIKey: SSBKOXXUQGYYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6906374
• LogD (pH = 7.4): -0.9303779
• Log P: -0.025703678
• Molar Refractivity: 106.6149 cm^3
• Polarizability: 35.36088 Å^3
• Polar Surface Area: 78.84 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: -0.31
• LOG S: -2.65
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6