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

• ChemBase编号: 592396
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C18H31N5O2/c1-3-23-16(13-21-9-5-6-10-21)19-20-18(23)15-7-11-22(12-8-15)17(24)14-25-4-2/h15H,3-14H2,1-2H3
• InChIKey: NZTUROYCXPXBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6344775
• LogD (pH = 7.4): -0.24321626
• Log P: -0.08555985
• 摩尔折射率: 99.9252 cm^3
• 极化性: 37.63046 Å^3
• 极化表面积: 63.49 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: 1.23
• LOG S: -2.8
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7