N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 614068
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H21N5OS/c22-16(13-6-3-4-8-21-15(13)18-19-20-21)17-9-11-10-23-14-7-2-1-5-12(11)14/h10,13H,1-9H2,(H,17,22)
• InChIKey: IQHSOLRUCDEAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.127409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8329377
• LogD (pH = 7.4): 2.8329377
• Log P: 2.8329377
• 摩尔折射率: 102.2219 cm^3
• 极化性: 33.454006 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.03
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3