3-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 791033
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1[nH]nc(c1C)CC)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-3-18-15(2)19(25-24-18)21(28)23-20-16-11-26-9-10-27(12-16)14-22(20,13-26)17-7-5-4-6-8-17/h4-8,16,20H,3,9-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MPMAFZUDYZWSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-4-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.800563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1476835
• LogD (pH = 7.4): 0.6118452
• Log P: 1.8281115
• Molar Refractivity: 111.4185 cm^3
• Polarizability: 42.377342 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -2.94
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4