4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethyl-6-methylpyrimidine

• ChemBase编号: 582229
• 分子式: C21H28N8
• 平均质量: 392.50062
• 单一同位素质量: 392.24369294
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)C)CC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCc1nc(cc(n1)C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C21H28N8/c1-3-18-23-15(2)13-19(24-18)27-11-7-16(8-12-27)21-26-25-20(29(21)17-5-6-17)14-28-10-4-9-22-28/h4,9-10,13,16-17H,3,5-8,11-12,14H2,1-2H3
• InChIKey: GIGSYRRZBWOHGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethyl-6-methylpyrimidine
• IUPAC传统名: 4-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethyl-6-methylpyrimidine
• 别名: 4-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethyl-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0067087
• LogD (pH = 7.4): 2.2221596
• Log P: 2.3279662
• 摩尔折射率: 125.666 cm^3
• 极化性: 41.865074 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.15
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6