1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one

• ChemBase编号: 316814
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)C(OC)(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1)(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-24-15(12-22-11-8-19-13-22)20-21-16(24)14-6-9-23(10-7-14)17(25)18(2,3)26-4/h8,11,13-14H,5-7,9-10,12H2,1-4H3
• InChIKey: GDUCGPLTTNLCHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-methoxy-2-methylpropan-1-one
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-methoxy-2-methylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4838202
• LogD (pH = 7.4): -0.019061962
• Log P: 0.041647244
• 摩尔折射率: 100.7642 cm^3
• 极化性: 37.658695 Å^3
• 极化表面积: 78.07 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: 0.43
• LOG S: -2.19
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6