1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 458811
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)c2[nH]c3c(c2)scc3)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H23N5OS/c25-19(15-12-16-14(20-15)7-11-26-16)23-9-5-13(6-10-23)18-22-21-17-4-2-1-3-8-24(17)18/h7,11-13,20H,1-6,8-10H2
• InChIKey: UKKQHEZWOSFEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 9.813549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9527541
• LogD (pH = 7.4): 1.951802
• Log P: 1.9532757
• 摩尔折射率: 103.6263 cm^3
• 极化性: 39.349537 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2