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

• ChemBase编号: 670629
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-2-25-14(10-24-12-17-11-20-24)21-22-15(25)13-4-8-23(9-5-13)16-18-6-3-7-19-16/h3,6-7,11-13H,2,4-5,8-10H2,1H3
• InChIKey: CJCONJUDQMUHET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.26671487
• LogD (pH = 7.4): 0.2698347
• Log P: 0.26987457
• 摩尔折射率: 108.1672 cm^3
• 极化性: 34.5399 Å^3

Provided by Chembridge

• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.17