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

• ChemBase编号: 458574
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)O)CC1)Cn1cncc1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H20N8O2/c1-23-14(10-24-7-4-18-11-24)21-22-16(23)12-2-5-25(6-3-12)17(27)13-8-20-15(26)9-19-13/h4,7-9,11-12H,2-3,5-6,10H2,1H3,(H,20,26)
• InChIKey: GQCADDQHZQVXJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6966305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5725034
• LogD (pH = 7.4): -1.1098648
• Log P: -1.0469972
• 摩尔折射率: 98.6341 cm^3
• 极化性: 36.03158 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: -1.85
• LOG S: -1.62
• 极化表面积: 114.85 Å^2
• 可自由旋转的化学键: 4