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

• ChemBase编号: 751668
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)Cc2cnccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cccnc1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O/c1-2-27-18(15-26-10-4-9-22-26)23-24-20(27)17-6-11-25(12-7-17)19(28)13-16-5-3-8-21-14-16/h3-5,8-10,14,17H,2,6-7,11-13,15H2,1H3
• InChIKey: FJLJSGPLWWUQQP-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-(pyridin-3-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-(pyridin-3-yl)ethanone
• 别名: 3-(2-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07224466
• LogD (pH = 7.4): 0.15240966
• Log P: 0.15356007
• 摩尔折射率: 118.7205 cm^3
• 极化性: 40.107185 Å^3
• 极化表面积: 81.73 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: 0.49
• LOG S: -1.08
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6