N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 501631
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(nnc1)CNC(=O)c1[nH]c2c(c1)scc2)C1CCCCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)ccs2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H19N5OS/c22-16(13-8-14-12(19-13)6-7-23-14)17-9-15-20-18-10-21(15)11-4-2-1-3-5-11/h6-8,10-11,19H,1-5,9H2,(H,17,22)
• InChIKey: QTZGUWCGICJPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.841945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6944087
• LogD (pH = 7.4): 1.6931617
• Log P: 1.6945378
• 摩尔折射率: 90.9085 cm^3
• 极化性: 34.634434 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.11
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4