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

• ChemBase编号: 723120
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnccn1)Cn1cncc1
• InChI: InChI=1S/C18H22N8O/c1-2-26-16(12-24-10-7-20-13-24)22-23-17(26)14-3-8-25(9-4-14)18(27)15-11-19-5-6-21-15/h5-7,10-11,13-14H,2-4,8-9,12H2,1H3
• InChIKey: YSMPRYNBIINKGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.35
• 极化表面积: 94.62 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5065491
• LogD (pH = 7.4): -1.0417906
• Log P: -0.9810814
• 摩尔折射率: 101.0883 cm^3
• 极化性: 37.208538 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5