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

• ChemBase编号: 367308
• 分子式: C17H13N5OS
• 平均质量: 335.38302
• 单一同位素质量: 335.08408106
• SMILES: n1(c2ncc(C(=O)NCc3cc4c(scc4)cc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H13N5OS/c23-17(14-2-4-16(18-9-14)22-10-20-21-11-22)19-8-12-1-3-15-13(7-12)5-6-24-15/h1-7,9-11H,8H2,(H,19,23)
• InChIKey: JFGUYCICPJFWJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.376513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8271413
• LogD (pH = 7.4): 1.8275527
• Log P: 1.827558
• 摩尔折射率: 104.307 cm^3
• 极化性: 35.39426 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: 3.36
• LOG S: -4.51
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4