1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 411969
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2[nH]c3c(c2)scc3)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1)scc2)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C18H17N5OS/c24-18(14-10-15-13(19-14)6-9-25-15)22-7-3-4-12(11-22)17-21-20-16-5-1-2-8-23(16)17/h1-2,5-6,8-10,12,19H,3-4,7,11H2
• InChIKey: IIARZLKOLNMCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-[1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 9.812642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5508758
• LogD (pH = 7.4): 1.549603
• Log P: 1.5510757
• 摩尔折射率: 98.9612 cm^3
• 极化性: 37.168488 Å^3
• 极化表面积: 66.29 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: 1.53
• LOG S: -4.18
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2