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

• ChemBase编号: 623126
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncc(nc2)O)CC1)C)Cn1nccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(11-25-6-2-5-20-25)21-22-16(23)12-3-7-24(8-4-12)17(27)13-9-19-15(26)10-18-13/h2,5-6,9-10,12H,3-4,7-8,11H2,1H3,(H,19,26)
• InChIKey: ZYATZTDEQUGHOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696163
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7246604
• LogD (pH = 7.4): -0.726505
• Log P: -0.7243432
• 摩尔折射率: 109.686 cm^3
• 极化性: 36.02561 Å^3
• 极化表面积: 114.85 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: 7
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.94
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4