1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 364613
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(C)(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1
• InChI: InChI=1S/C18H27N7O/c1-18(2,3)17(26)23-8-6-13(7-9-23)16-22-21-15(25(16)14-4-5-14)10-24-12-19-11-20-24/h11-14H,4-10H2,1-3H3
• InChIKey: ARRVFQJMPDCNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2,2-dimethylpropanoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75830823
• LogD (pH = 7.4): 0.7586615
• Log P: 0.75866604
• 摩尔折射率: 111.4946 cm^3
• 极化性: 37.192616 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.04
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5