1-[(2,6-difluorophenyl)methyl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857115
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)CCN1CCCC1
• InChI: InChI=1S/C18H23F2N5O/c1-2-24(11-10-23-8-3-4-9-23)18(26)17-13-25(22-21-17)12-14-15(19)6-5-7-16(14)20/h5-7,13H,2-4,8-12H2,1H3
• InChIKey: UTSUTAUNOFZTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-ethyl-N-[2-(1-pyrrolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.23003548
• LogD (pH = 7.4): 1.5412463
• Log P: 2.4951997
• 摩尔折射率: 107.1723 cm^3
• 极化性: 35.408077 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0