6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 377656
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c12c(CN3CCN(c4nc(C(=O)N)cnc4)CC3)cccc2nsn1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C16H17N7OS/c17-16(24)13-8-18-9-14(19-13)23-6-4-22(5-7-23)10-11-2-1-3-12-15(11)21-25-20-12/h1-3,8-9H,4-7,10H2,(H2,17,24)
• InChIKey: WYEOQDGRRFIJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide
• 别名: 6-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.0417468
• LogD (pH = 7.4): 1.1114378
• Log P: 1.1921147
• 摩尔折射率: 96.3378 cm^3
• 极化性: 36.598473 Å^3
• 极化表面积: 101.13 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: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 4