N-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 439179
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CC1CN(CC1)CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCN1CCNCC1)CC1CCN(C1)CC
• InChI: InChI=1S/C18H33N7O/c1-3-22-8-5-16(13-22)14-24(4-2)18(26)17-15-25(21-20-17)12-11-23-9-6-19-7-10-23/h15-16,19H,3-14H2,1-2H3
• InChIKey: MEFJGAPFAYYDLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.390946
• LogD (pH = 7.4): -3.5033367
• Log P: -0.015200205
• 摩尔折射率: 115.6592 cm^3
• 极化性: 39.775723 Å^3
• 极化表面积: 69.53 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: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.51
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 8