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

• ChemBase编号: 313673
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cn2nccn2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cn1nccn1)Cn1cccn1
• InChI: InChI=1S/C17H23N9O/c1-2-25-15(12-24-9-3-6-18-24)21-22-17(25)14-4-10-23(11-5-14)16(27)13-26-19-7-8-20-26/h3,6-9,14H,2,4-5,10-13H2,1H3
• InChIKey: IEPHCWBENMALAR-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}-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(1,2,3-triazol-2-yl)ethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2H-1,2,3-triazol-2-ylacetyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0366544
• LogD (pH = 7.4): -1.0363761
• Log P: -1.0363725
• 摩尔折射率: 123.4864 cm^3
• 极化性: 36.991066 Å^3
• 极化表面积: 99.55 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: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.15
• 极化表面积: 99.55 Å^2
• 可自由旋转的化学键: 6