3-ethoxy-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: 841320
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CCOCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H28N6O2/c1-3-24-16(14-23-10-5-9-19-23)20-21-18(24)15-6-11-22(12-7-15)17(25)8-13-26-4-2/h5,9-10,15H,3-4,6-8,11-14H2,1-2H3
• InChIKey: RELWMXSMYLDMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-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-ethoxy-1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04368966
• LogD (pH = 7.4): -0.04341172
• Log P: -0.043408178
• 摩尔折射率: 112.0569 cm^3
• 极化性: 37.65259 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 8