3-(1H-pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

• ChemBase ID: 716174
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2cc(Cn3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H22N6O/c26-19(16-4-1-3-15(11-16)12-25-10-2-9-22-25)23-17-5-7-18(8-6-17)24-13-20-21-14-24/h1-4,9-11,13-14,17-18H,5-8,12H2,(H,23,26)/t17-,18-
• InChIKey: OGYVHZLOHBJODN-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-ylmethyl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.248639
• LogD (pH = 7.4): 1.2490197
• Log P: 1.2490246
• Molar Refractivity: 112.0972 cm^3
• Polarizability: 37.100636 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.29
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5