N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 361696
• 分子式: C17H22FN5OS
• 平均质量: 363.4528832
• 单一同位素质量: 363.15290957
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H22FN5OS/c18-15-8-2-1-6-13(15)12-25-11-5-9-19-17(24)14-7-3-4-10-23-16(14)20-21-22-23/h1-2,6,8,14H,3-5,7,9-12H2,(H,19,24)
• InChIKey: CFXNMBNGFJCAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.670099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5149624
• LogD (pH = 7.4): 2.5149624
• Log P: 2.5149624
• 摩尔折射率: 109.7987 cm^3
• 极化性: 36.57216 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7