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

• ChemBase编号: 464088
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C17H29N5O2/c1-3-24-13-16(23)22-10-6-14(7-11-22)17-19-18-15(20(17)2)12-21-8-4-5-9-21/h14H,3-13H2,1-2H3
• InChIKey: PVLPWCHDOLTTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[4-methyl-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-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(ethoxyacetyl)-4-[4-methyl-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): -1.9727314
• LogD (pH = 7.4): -0.5942367
• Log P: -0.44236782
• 摩尔折射率: 95.1766 cm^3
• 极化性: 35.794117 Å^3
• 极化表面积: 63.49 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: 0.7
• LOG S: -2.24
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6