4-methyl-5-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase ID: 784066
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2c(ncnc2)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cncnc1C)Cn1cccn1
• InChI: InChI=1S/C18H22N8O/c1-13-15(10-19-12-20-13)18(27)25-8-4-14(5-9-25)17-23-22-16(24(17)2)11-26-7-3-6-21-26/h3,6-7,10,12,14H,4-5,8-9,11H2,1-2H3
• InChIKey: BIEGUZBPRNWSTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC Traditional name: 4-methyl-5-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyrimidine
• Synonyms: 4-methyl-5-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7581933
• LogD (pH = 7.4): -0.757885
• Log P: -0.75788105
• Molar Refractivity: 113.3332 cm^3
• Polarizability: 37.127174 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.11
• LOG S: -2.23
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 4