4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4H-thieno[3,2-b]pyrrol-5-ylmethyl}piperidine

• ChemBase编号: 476201
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1(n(cnn1)C)C1CCN(Cc2[nH]c3c(c2)scc3)CC1
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)Cc1cc2c([nH]1)ccs2
• InChI: InChI=1S/C15H19N5S/c1-19-10-16-18-15(19)11-2-5-20(6-3-11)9-12-8-14-13(17-12)4-7-21-14/h4,7-8,10-11,17H,2-3,5-6,9H2,1H3
• InChIKey: QRWDWVVTPHEELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{4H-thieno[3,2-b]pyrrol-5-ylmethyl}piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-{4H-thieno[3,2-b]pyrrol-5-ylmethyl}piperidine
• 别名: 5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-4H-thieno[3,2-b]pyrrole

理论计算性质

JChem

• Acid pKa: 12.988586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4327908
• LogD (pH = 7.4): 0.33283266
• Log P: 1.357475
• 摩尔折射率: 86.7592 cm^3
• 极化性: 33.227345 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.39
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3