N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 756722
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H23N5O/c1-2-24(15-18-10-12-21-13-11-18)20(26)19-16-25(23-22-19)14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13,16H,2,6,9,14-15H2,1H3
• InChIKey: BJCYYJXWUDPEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-(3-phenylpropyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(3-phenylpropyl)-N-(4-pyridinylmethyl)-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): 2.9157836
• LogD (pH = 7.4): 3.0237648
• Log P: 3.0253844
• 摩尔折射率: 112.9911 cm^3
• 极化性: 38.2805 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.53
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 8