2-(1-benzothiophen-3-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid

• ChemBase编号: 682107
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(csc2c1cccc2)C(N1CCN(C(=O)c2nc[nH]n2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C(c1csc2c1cccc2)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H17N5O3S/c23-16(15-18-10-19-20-15)22-7-5-21(6-8-22)14(17(24)25)12-9-26-13-4-2-1-3-11(12)13/h1-4,9-10,14H,5-8H2,(H,24,25)(H,18,19,20)
• InChIKey: IERRPPAKYDCPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzothiophen-3-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• IUPAC传统名: 1-benzothiophen-3-yl[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetic acid
• 别名: 1-benzothien-3-yl[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.22
• LOG S: -5.87
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -0.22808321
• LogD (pH = 7.4): -1.496594
• Log P: -0.13748975
• 摩尔折射率: 97.2849 cm^3
• 极化性: 37.26237 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1589713
• 质子受体: 6
• 质子供体: 2