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

• ChemBase编号: 551318
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C17H28N8O/c1-22(7-3-4-15-12-19-23(2)13-15)17(26)16-14-25(21-20-16)11-10-24-8-5-18-6-9-24/h12-14,18H,3-11H2,1-2H3
• InChIKey: RXBDQFBENDHAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): -3.074365
• LogD (pH = 7.4): -1.7518455
• Log P: 0.07235199
• 摩尔折射率: 123.4647 cm^3
• 极化性: 37.952946 Å^3
• 极化表面积: 84.11 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: -1.69
• LOG S: -1.7
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 8