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

• ChemBase编号: 378674
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)CCOCC)CC1)Cn1cncc1)C
• Canonical SMILES: CCOCCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H26N6O2/c1-3-25-11-6-16(24)23-8-4-14(5-9-23)17-20-19-15(21(17)2)12-22-10-7-18-13-22/h7,10,13-14H,3-6,8-9,11-12H2,1-2H3
• InChIKey: GIHIPSXYGZNGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -1.2483492
• LogD (pH = 7.4): -0.78357965
• Log P: -0.7228702
• 摩尔折射率: 96.2564 cm^3
• 极化性: 35.82513 Å^3
• 极化表面积: 78.07 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: -0.1
• LOG S: -2.95
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7