N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 616301
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCC(N1CCOCC1)c1ncccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H20N6O2/c25-18(13-4-5-14-16(11-13)22-23-21-14)20-12-17(15-3-1-2-6-19-15)24-7-9-26-10-8-24/h1-6,11,17H,7-10,12H2,(H,20,25)(H,21,22,23)
• InChIKey: WRQOAQZRTUAYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.2166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90733194
• LogD (pH = 7.4): 0.9149888
• Log P: 0.97597146
• 摩尔折射率: 96.8056 cm^3
• 极化性: 37.837368 Å^3
• 极化表面积: 96.03 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: 6
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.4
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5