2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 513620
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(c2nc(C(=O)N3CCCC3)cnc2)CC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCC(CC1)n1nnc(c1)C(C)(C)C)N1CCCC1
• InChI: InChI=1S/C20H29N7O/c1-20(2,3)17-14-27(24-23-17)15-6-10-25(11-7-15)18-13-21-12-16(22-18)19(28)26-8-4-5-9-26/h12-15H,4-11H2,1-3H3
• InChIKey: GHAWUTQBYKMMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1178117
• LogD (pH = 7.4): 2.1178157
• Log P: 2.117816
• 摩尔折射率: 119.6024 cm^3
• 极化性: 40.394012 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.86
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4