1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 372278
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(C(=O)N2CCN(Cc3sc(cc3)C3OCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C16H21N5O2S/c22-16(15-17-11-18-19-15)21-7-5-20(6-8-21)10-12-3-4-14(24-12)13-2-1-9-23-13/h3-4,11,13H,1-2,5-10H2,(H,17,18,19)
• InChIKey: QYWIHTLQWOWUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.230744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62317055
• LogD (pH = 7.4): 1.35207
• Log P: 1.3457028
• 摩尔折射率: 93.5672 cm^3
• 极化性: 34.75112 Å^3
• 极化表面积: 74.35 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: 1
• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4