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

• ChemBase编号: 700774
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12C(C(=O)N(Cc3cscc3)Cc3cnccc3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N6OS/c25-18(16-5-1-2-8-24-17(16)20-21-22-24)23(12-15-6-9-26-13-15)11-14-4-3-7-19-10-14/h3-4,6-7,9-10,13,16H,1-2,5,8,11-12H2
• InChIKey: UXIPYFJMOXDMLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9064589
• LogD (pH = 7.4): 1.9777114
• Log P: 1.9787209
• 摩尔折射率: 112.154 cm^3
• 极化性: 37.49758 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.05
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5