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

• ChemBase编号: 639760
• 分子式: C17H31N7O2
• 平均质量: 365.47374
• 单一同位素质量: 365.25392327
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H31N7O2/c1-15(23-9-11-26-12-10-23)13-21(2)17(25)16-14-24(20-19-16)8-7-22-5-3-18-4-6-22/h14-15,18H,3-13H2,1-2H3
• InChIKey: BLZCQIYLFGHMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.5588818
• LogD (pH = 7.4): -2.4500296
• Log P: -0.59649193
• 摩尔折射率: 112.1051 cm^3
• 极化性: 38.65074 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.15
• LOG S: -1.34
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 7