6-{4-[4-(cyclopropylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 399342
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: c1(nnn(c1)C1CCN(c2nc(C(=O)N)cnc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1cncc(n1)C(=O)N)NC1CC1
• InChI: InChI=1S/C16H20N8O2/c17-15(25)12-7-18-8-14(20-12)23-5-3-11(4-6-23)24-9-13(21-22-24)16(26)19-10-1-2-10/h7-11H,1-6H2,(H2,17,25)(H,19,26)
• InChIKey: LWWPNZQNCDSLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(cyclopropylcarbamoyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[4-(cyclopropylcarbamoyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-(4-{4-[(cyclopropylamino)carbonyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.817606
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7405102
• LogD (pH = 7.4): -0.7405226
• Log P: -0.7405091
• 摩尔折射率: 104.7884 cm^3
• 极化性: 34.225487 Å^3
• 极化表面积: 131.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.4
• 极化表面积: 131.92 Å^2
• 可自由旋转的化学键: 5