1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 372495
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3nccc3)C)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H24N8O/c1-13-15(11-23(2)22-13)18(27)25-9-5-14(6-10-25)17-21-20-16(24(17)3)12-26-8-4-7-19-26/h4,7-8,11,14H,5-6,9-10,12H2,1-3H3
• InChIKey: YRQALYMDPHGLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.40694505
• LogD (pH = 7.4): -0.40651608
• Log P: -0.40651062
• Molar Refractivity: 125.5723 cm^3
• Polarizability: 37.48656 Å^3
• Polar Surface Area: 86.66 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.57
• Polar Surface Area: 86.66 Å^2