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

• ChemBase编号: 400640
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H22N6O/c1-12-5-4-7-14-13(11-20-16(12)14)8-9-19-18(25)15-6-2-3-10-24-17(15)21-22-23-24/h4-5,7,11,15,20H,2-3,6,8-10H2,1H3,(H,19,25)
• InChIKey: OIKDRNRWONWOCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3686466
• LogD (pH = 7.4): 2.3686469
• Log P: 2.3686469
• 摩尔折射率: 108.5785 cm^3
• 极化性: 37.0786 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.52
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4