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

• ChemBase编号: 342636
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCCc1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-2-24(16-15-23-12-6-7-13-23)20(26)19-17-25(22-21-19)14-8-11-18-9-4-3-5-10-18/h3-5,9-10,17H,2,6-8,11-16H2,1H3
• InChIKey: KPQUVORYMCBEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-phenylpropyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-ethyl-1-(3-phenylpropyl)-N-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-1-(3-phenylpropyl)-N-[2-(1-pyrrolidinyl)ethyl]-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): 0.21632028
• LogD (pH = 7.4): 1.9875034
• Log P: 2.9430258
• 摩尔折射率: 116.0955 cm^3
• 极化性: 39.59444 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.02
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8