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

• ChemBase编号: 605841
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1nnn(c1)CCN1CCNCC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C18H30N8O/c1-4-7-26-15(3)16(14(2)22-26)12-20-18(27)17-13-25(23-21-17)11-10-24-8-5-19-6-9-24/h13,19H,4-12H2,1-3H3,(H,20,27)
• InChIKey: HFZJWPNGIGLJFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.612334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8228748
• LogD (pH = 7.4): -1.4984429
• Log P: 0.3257079
• 摩尔折射率: 128.2258 cm^3
• 极化性: 39.631573 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: 0.18
• LOG S: -3.39
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 8