1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 347499
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCn2nccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCn1cccn1)Cn1cccn1
• InChI: InChI=1S/C19H26N8O/c1-2-27-17(15-26-11-4-9-21-26)22-23-19(27)16-5-12-24(13-6-16)18(28)7-14-25-10-3-8-20-25/h3-4,8-11,16H,2,5-7,12-15H2,1H3
• InChIKey: YFFBFKOSWFLCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.124076046
• LogD (pH = 7.4): -0.12366494
• Log P: -0.12365969
• 摩尔折射率: 129.2572 cm^3
• 极化性: 39.679325 Å^3
• 极化表面积: 86.66 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.43
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7