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

• ChemBase编号: 562763
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2c3c(sc2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H18N4OS/c23-18(13-5-7-15(8-6-13)22-11-20-21-12-22)19-9-14-10-24-17-4-2-1-3-16(14)17/h5-8,10-12H,1-4,9H2,(H,19,23)
• InChIKey: OXEHJLDXRKJAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.343118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9397476
• LogD (pH = 7.4): 2.939882
• Log P: 2.9398837
• 摩尔折射率: 107.3364 cm^3
• 极化性: 35.92336 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.74
• LOG S: -4.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4