N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 820058
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H24N8O2/c27-18(16-14-25(22-21-16)9-8-24-10-12-28-13-11-24)19-6-3-7-26-17-5-2-1-4-15(17)20-23-26/h1-2,4-5,14H,3,6-13H2,(H,19,27)
• InChIKey: BEUSKAAUZUSBAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729471
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.35025474
• LogD (pH = 7.4): 0.5531716
• Log P: 0.5939338
• 摩尔折射率: 126.1856 cm^3
• 极化性: 40.14519 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.88
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8