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

• ChemBase编号: 631741
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C17H20N8O/c1-23-15(10-25-12-19-11-20-25)21-22-16(23)13-4-7-24(8-5-13)17(26)14-3-2-6-18-9-14/h2-3,6,9,11-13H,4-5,7-8,10H2,1H3
• InChIKey: RPRKELKQPRJXNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.87525284
• LogD (pH = 7.4): -0.8700003
• Log P: -0.8699329
• 摩尔折射率: 109.0946 cm^3
• 极化性: 35.37516 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.75
• LOG S: -1.58
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4