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

• ChemBase编号: 616430
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: c1(n(c(nn1)C1CCN(c2ncc(cn2)C(C)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncc(cn1)C(C)C)Cn1cccn1
• InChI: InChI=1S/C20H28N8/c1-4-28-18(14-27-9-5-8-23-27)24-25-19(28)16-6-10-26(11-7-16)20-21-12-17(13-22-20)15(2)3/h5,8-9,12-13,15-16H,4,6-7,10-11,14H2,1-3H3
• InChIKey: WVNAZCDLPCJHSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1993697
• LogD (pH = 7.4): 2.2013776
• Log P: 2.2014034
• 摩尔折射率: 123.1839 cm^3
• 极化性: 40.83009 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: 2.95
• LOG S: -4.49
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6