1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 707930
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(CC2)C2CCSCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H22N6OS/c24-17(15-4-2-1-3-14(15)16-18-20-21-19-16)23-9-7-22(8-10-23)13-5-11-25-12-6-13/h1-4,13H,5-12H2,(H,18,19,20,21)
• InChIKey: YCTRBWKMKNAIGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(thian-4-yl)piperazine
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 4.117831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7671603
• LogD (pH = 7.4): -0.6105148
• Log P: -0.74950826
• 摩尔折射率: 112.7952 cm^3
• 极化性: 38.211765 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.39
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3