N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 357357
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCc1ccccc1)CCN(CC)CC
• InChI: InChI=1S/C19H29N5O/c1-4-22(5-2)14-15-23(6-3)19(25)18-16-24(21-20-18)13-12-17-10-8-7-9-11-17/h7-11,16H,4-6,12-15H2,1-3H3
• InChIKey: YUQBMDVMXJVYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40090075
• LogD (pH = 7.4): 1.1866049
• Log P: 2.8062756
• 摩尔折射率: 113.4507 cm^3
• 极化性: 38.480026 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6