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

• ChemBase编号: 773957
• 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(c2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1cnccn1)Cn1cncn1
• InChI: InChI=1S/C16H21N9/c1-2-25-15(10-24-12-18-11-20-24)21-22-16(25)13-3-7-23(8-4-13)14-9-17-5-6-19-14/h5-6,9,11-13H,2-4,7-8,10H2,1H3
• InChIKey: KLFFAPAQHXQFPG-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}pyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• Log P: -0.32628843
• 摩尔折射率: 107.5566 cm^3
• 极化性: 34.53674 Å^3
• 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): -0.32731077
• LogD (pH = 7.4): -0.3263013

Provided by Chembridge

• Log P: -0.22
• LOG S: -2.8
• 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