N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 844212
• 分子式: C13H22N6O
• 平均质量: 278.35338
• 单一同位素质量: 278.18550935
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCN1CCCC1
• InChI: InChI=1S/C13H22N6O/c20-13(14-6-10-18-7-3-4-8-18)11-5-1-2-9-19-12(11)15-16-17-19/h11H,1-10H2,(H,14,20)
• InChIKey: KOURREFFXYCGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.95
• LOG S: -1.73
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 88.6433 cm^3
• 极化性: 28.72847 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.31021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5829012
• LogD (pH = 7.4): -0.8135781
• Log P: 0.16777104