2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 484130
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12C(C(=O)N3Cc4c(c5c([nH]4)cccc5)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N6O/c25-18(14-6-3-4-9-24-17(14)20-21-22-24)23-10-8-13-12-5-1-2-7-15(12)19-16(13)11-23/h1-2,5,7,14,19H,3-4,6,8-11H2
• InChIKey: MSCUEHXTVVUAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 2-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7501298
• LogD (pH = 7.4): 1.7501298
• Log P: 1.7501298
• 摩尔折射率: 106.8661 cm^3
• 极化性: 36.424747 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.58
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 1