N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 340632
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(ncn[nH]1)C(=O)NCC1CN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1CCN(C1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H25N7O/c1-16(2,3)13-6-12(20-21-13)9-23-5-4-11(8-23)7-17-15(24)14-18-10-19-22-14/h6,10-11H,4-5,7-9H2,1-3H3,(H,17,24)(H,20,21)(H,18,19,22)
• InChIKey: ZMBFVXIOAKKJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.0605454
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1195345
• LogD (pH = 7.4): -0.6350598
• Log P: -0.58052665
• Molar Refractivity: 94.2623 cm^3
• Polarizability: 34.663895 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.36
• LOG S: -1.92
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 6