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

• ChemBase编号: 589683
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCC2CC2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCC1CC1)Cn1cccn1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17(14-24-11-3-10-20-24)21-22-19(25)16-8-12-23(13-9-16)18(26)7-6-15-4-5-15/h3,10-11,15-16H,2,4-9,12-14H2,1H3
• InChIKey: BJXBHYLYIVXTRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94957715
• LogD (pH = 7.4): 0.9498555
• Log P: 0.949859
• 摩尔折射率: 112.7308 cm^3
• 极化性: 38.05193 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7