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

• ChemBase编号: 822876
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: c1(C(=O)N(CCN2CCOCC2)CC)[nH]nnc1
• Canonical SMILES: CCN(C(=O)c1cnn[nH]1)CCN1CCOCC1
• InChI: InChI=1S/C11H19N5O2/c1-2-16(11(17)10-9-12-14-13-10)4-3-15-5-7-18-8-6-15/h9H,2-8H2,1H3,(H,12,13,14)
• InChIKey: IRVRDXUEKIDKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6691804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4832233
• LogD (pH = 7.4): -1.8813202
• Log P: -1.3208886
• 摩尔折射率: 68.6939 cm^3
• 极化性: 25.391026 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.28
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5