2-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 420935
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nc(nn1c1cc(ncc1)C)C(C)C)c1c(C(=O)N2CCCCC2)nccn1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1nccnc1C(=O)N1CCCCC1)C(C)C
• InChI: InChI=1S/C21H25N7O/c1-14(2)19-25-20(28(26-19)16-7-8-22-15(3)13-16)17-18(24-10-9-23-17)21(29)27-11-5-4-6-12-27/h7-10,13-14H,4-6,11-12H2,1-3H3
• InChIKey: MJQMSVXQWIWBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-3-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-3-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.91612774
• LogD (pH = 7.4): 1.7908744
• Log P: 2.391518
• 摩尔折射率: 120.9118 cm^3
• 极化性: 42.650383 Å^3
• 极化表面积: 89.69 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: 1.81
• LOG S: -3.6
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 4