N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 718106
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C18H30N8O/c1-4-16-14(2)22-26(15(16)3)10-7-20-18(27)17-13-25(23-21-17)12-11-24-8-5-19-6-9-24/h13,19H,4-12H2,1-3H3,(H,20,27)
• InChIKey: INVBWYMRBUGNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.710245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6675894
• LogD (pH = 7.4): -1.342577
• Log P: 0.48161536
• 摩尔折射率: 128.0718 cm^3
• 极化性: 39.637028 Å^3
• 极化表面积: 92.9 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: 2
• Log P: 0.34
• LOG S: -3.53
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 8