3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(1,4-dimethyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 644823
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(NC(=O)c2cc(CN3C[C@H]4[C@H](CC3)CCCC4)ccc2)c(cnn1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2)Nc1c(C)cnn1C
• InChI: InChI=1S/C22H30N4O/c1-16-13-23-25(2)21(16)24-22(27)19-9-5-6-17(12-19)14-26-11-10-18-7-3-4-8-20(18)15-26/h5-6,9,12-13,18,20H,3-4,7-8,10-11,14-15H2,1-2H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: AHWWWAGFOGFYAB-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(1,4-dimethyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-(2,4-dimethylpyrazol-3-yl)benzamide
• Synonyms: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81290007
• LogD (pH = 7.4): 2.4469862
• Log P: 3.9648693
• Molar Refractivity: 121.8941 cm^3
• Polarizability: 41.755 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.25
• LOG S: -4.65
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4