N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 705038
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1(c2nc(C(=O)NCc3c4c(sc3)CCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C17H17N5OS/c23-17(14-5-3-7-16(21-14)22-10-19-20-11-22)18-8-12-9-24-15-6-2-1-4-13(12)15/h3,5,7,9-11H,1-2,4,6,8H2,(H,18,23)
• InChIKey: NJSXWDKYFSQWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7024174
• LogD (pH = 7.4): 2.7025177
• Log P: 2.7025192
• 摩尔折射率: 105.121 cm^3
• 极化性: 34.39938 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4