N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 498387
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-21-16-6-4-5-7-18(16)25(13)12-15-10-17(24-23-15)19(26)22-14-8-9-27-20(2,3)11-14/h4-7,10,14H,8-9,11-12H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YXIXILNEJWPDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.60473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0202013
• LogD (pH = 7.4): 1.6273962
• Log P: 1.6734076
• Molar Refractivity: 103.619 cm^3
• Polarizability: 40.262497 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -5.66
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4