1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 396390
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1)CC)Cn1cncc1
• InChI: InChI=1S/C19H26N8O/c1-3-26-12-16(11-21-26)19(28)25-8-5-15(6-9-25)18-23-22-17(27(18)4-2)13-24-10-7-20-14-24/h7,10-12,14-15H,3-6,8-9,13H2,1-2H3
• InChIKey: JBBPFBYKYNKZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-ethylpyrazole-4-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6723992
• LogD (pH = 7.4): -0.20762827
• Log P: -0.1469189
• 摩尔折射率: 119.4261 cm^3
• 极化性: 39.402462 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.87
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6