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

• ChemBase编号: 338300
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2nccnc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnccn1)Cn1cncn1
• InChI: InChI=1S/C17H21N9O/c1-2-26-15(10-25-12-19-11-21-25)22-23-16(26)13-3-7-24(8-4-13)17(27)14-9-18-5-6-20-14/h5-6,9,11-13H,2-4,7-8,10H2,1H3
• InChIKey: YREFQCQIOJRNPQ-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]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}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}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3453131
• LogD (pH = 7.4): -1.3449516
• Log P: -1.3449471
• 摩尔折射率: 111.3143 cm^3
• 极化性: 36.35744 Å^3
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.62
• LOG S: -1.8
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5