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

• ChemBase编号: 831321
• 分子式: C19H24N8O
• 平均质量: 380.44686
• 单一同位素质量: 380.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnc(nc2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(nc1)C)Cn1cccn1
• InChI: InChI=1S/C19H24N8O/c1-3-27-17(13-26-8-4-7-22-26)23-24-18(27)15-5-9-25(10-6-15)19(28)16-11-20-14(2)21-12-16/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3
• InChIKey: KDXFEQOSWFTADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methylpyrimidine
• IUPAC传统名: 5-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}-2-methylpyrimidine
• 别名: 5-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18796372
• LogD (pH = 7.4): -0.18766797
• Log P: -0.1876642
• 摩尔折射率: 118.1147 cm^3
• 极化性: 38.960598 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.64
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5